CID 16197456

Octyldecylamino-p(dt)16

Structural Information

Molecular Formula
C178H247N33O112P16
SMILES
CCCCCCCCCCCCCCCCCCNP(=O)(O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)OP(=O)(O)OCC5C(CC(O5)N6C=C(C(=O)NC6=O)C)OP(=O)(O)OCC7C(CC(O7)N8C=C(C(=O)NC8=O)C)OP(=O)(O)OCC9C(CC(O9)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C178H247N33O112P16/c1-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-179-324(245,246)277-68-116-100(36-132(294-116)197-52-84(3)148(214)181-164(197)230)309-326(249,250)279-70-118-102(38-134(296-118)199-54-86(5)150(216)183-166(199)232)311-328(253,254)281-72-120-104(40-136(298-120)201-56-88(7)152(218)185-168(201)234)313-330(257,258)283-74-122-106(42-138(300-122)203-58-90(9)154(220)187-170(203)236)315-332(261,262)285-76-124-108(44-140(302-124)205-60-92(11)156(222)189-172(205)238)317-334(265,266)287-78-126-110(46-142(304-126)207-62-94(13)158(224)191-174(207)240)319-336(269,270)289-80-128-112(48-144(306-128)209-64-96(15)160(226)193-176(209)242)321-338(273,274)291-82-130-114(50-146(308-130)211-66-98(17)162(228)195-178(211)244)323-339(275,276)292-81-129-113(49-145(307-129)210-65-97(16)161(227)194-177(210)243)322-337(271,272)290-79-127-111(47-143(305-127)208-63-95(14)159(225)192-175(208)241)320-335(267,268)288-77-125-109(45-141(303-125)206-61-93(12)157(223)190-173(206)239)318-333(263,264)286-75-123-107(43-139(301-123)204-59-91(10)155(221)188-171(204)237)316-331(259,260)284-73-121-105(41-137(299-121)202-57-89(8)153(219)186-169(202)235)314-329(255,256)282-71-119-103(39-135(297-119)200-55-87(6)151(217)184-167(200)233)312-327(251,252)280-69-117-101(37-133(295-117)198-53-85(4)149(215)182-165(198)231)310-325(247,248)278-67-115-99(212)35-131(293-115)196-51-83(2)147(213)180-163(196)229/h51-66,99-146,212H,18-50,67-82H2,1-17H3,(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H2,179,245,246)(H,180,213,229)(H,181,214,230)(H,182,215,231)(H,183,216,232)(H,184,217,233)(H,185,218,234)(H,186,219,235)(H,187,220,236)(H,188,221,237)(H,189,222,238)(H,190,223,239)(H,191,224,240)(H,192,225,241)(H,193,226,242)(H,194,227,243)(H,195,228,244)
InChIKey
QQMRMHUYSVJXDM-UHFFFAOYSA-N
Compound name
[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-N-octadecylphosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

5134.045 Da
Monoisotopic Mass

-17.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5135.0523 314.8
[M+Na]+ 5157.0342 315.0
[M-H]- 5133.0377 314.9
[M+NH4]+ 5152.0788 314.8
[M+K]+ 5173.0082 314.7
[M+H-H2O]+ 5117.0423 314.4
[M+HCOO]- 5179.0432 314.7
[M+CH3COO]- 5193.0589 314.6
[M+Na-2H]- 5155.0197 314.8
[M]+ 5134.0445 314.9
[M]- 5134.0455 314.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.