CID 16197455

1,2-diaminopropane-p(dt)16

Structural Information

Molecular Formula
C163H218N34O112P16
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(NCC(C)N)O)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C163H218N34O112P16/c1-67-35-182(148(215)166-132(67)199)116-18-84(198)100(279-116)51-264-311(233,234)296-86-20-118(184-37-69(3)134(201)168-150(184)217)281-102(86)53-266-313(237,238)298-88-22-120(186-39-71(5)136(203)170-152(186)219)283-104(88)55-268-315(241,242)300-90-24-122(188-41-73(7)138(205)172-154(188)221)285-106(90)57-270-317(245,246)302-92-26-124(190-43-75(9)140(207)174-156(190)223)287-108(92)59-272-319(249,250)304-94-28-126(192-45-77(11)142(209)176-158(192)225)289-110(94)61-274-321(253,254)306-96-30-128(194-47-79(13)144(211)178-160(194)227)291-112(96)63-276-323(257,258)308-98-32-130(196-49-81(15)146(213)180-162(196)229)293-114(98)65-278-325(261,262)309-99-33-131(197-50-82(16)147(214)181-163(197)230)294-115(99)66-277-324(259,260)307-97-31-129(195-48-80(14)145(212)179-161(195)228)292-113(97)64-275-322(255,256)305-95-29-127(193-46-78(12)143(210)177-159(193)226)290-111(95)62-273-320(251,252)303-93-27-125(191-44-76(10)141(208)175-157(191)224)288-109(93)60-271-318(247,248)301-91-25-123(189-42-74(8)139(206)173-155(189)222)286-107(91)58-269-316(243,244)299-89-23-121(187-40-72(6)137(204)171-153(187)220)284-105(89)56-267-314(239,240)297-87-21-119(185-38-70(4)135(202)169-151(185)218)282-103(87)54-265-312(235,236)295-85-19-117(183-36-68(2)133(200)167-149(183)216)280-101(85)52-263-310(231,232)165-34-83(17)164/h35-50,83-131,198H,18-34,51-66,164H2,1-17H3,(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H2,165,231,232)(H,166,199,215)(H,167,200,216)(H,168,201,217)(H,169,202,218)(H,170,203,219)(H,171,204,220)(H,172,205,221)(H,173,206,222)(H,174,207,223)(H,175,208,224)(H,176,209,225)(H,177,210,226)(H,178,211,227)(H,179,212,228)(H,180,213,229)(H,181,214,230)
InChIKey
AWXMICUHWPDDBT-UHFFFAOYSA-N
Compound name
N-(2-aminopropyl)-[[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]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

4938.821 Da
Monoisotopic Mass

-29.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4939.8283 314.9
[M+Na]+ 4961.8102 315.1
[M-H]- 4937.8137 315.1
[M+NH4]+ 4956.8548 315.0
[M+K]+ 4977.7842 314.8
[M+H-H2O]+ 4921.8183 314.6
[M+HCOO]- 4983.8192 314.9
[M+CH3COO]- 4997.8349 314.8
[M+Na-2H]- 4959.7957 315.0
[M]+ 4938.8205 315.1
[M]- 4938.8215 315.1
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.