CID 16133635

.alpha.-dt16

Structural Information

Molecular Formula
C160H209N32O110P15
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(OC1CO)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/C160H209N32O110P15/c1-65-33-177(145(211)161-129(65)195)113-17-81(194)98(273-113)50-257-303(227,228)289-83-19-115(179-35-67(3)131(197)163-147(179)213)275-100(83)52-259-305(231,232)291-85-21-117(181-37-69(5)133(199)165-149(181)215)277-102(85)54-261-307(235,236)293-87-23-119(183-39-71(7)135(201)167-151(183)217)279-104(87)56-263-309(239,240)295-89-25-121(185-41-73(9)137(203)169-153(185)219)281-106(89)58-265-311(243,244)297-91-27-123(187-43-75(11)139(205)171-155(187)221)283-108(91)60-267-313(247,248)299-93-29-125(189-45-77(13)141(207)173-157(189)223)285-110(93)62-269-315(251,252)301-95-31-127(191-47-79(15)143(209)175-159(191)225)287-112(95)64-271-317(255,256)302-96-32-128(192-48-80(16)144(210)176-160(192)226)286-111(96)63-270-316(253,254)300-94-30-126(190-46-78(14)142(208)174-158(190)224)284-109(94)61-268-314(249,250)298-92-28-124(188-44-76(12)140(206)172-156(188)222)282-107(92)59-266-312(245,246)296-90-26-122(186-42-74(10)138(204)170-154(186)220)280-105(90)57-264-310(241,242)294-88-24-120(184-40-72(8)136(202)168-152(184)218)278-103(88)55-262-308(237,238)292-86-22-118(182-38-70(6)134(200)166-150(182)216)276-101(86)53-260-306(233,234)290-84-20-116(180-36-68(4)132(198)164-148(180)214)274-99(84)51-258-304(229,230)288-82-18-114(272-97(82)49-193)178-34-66(2)130(196)162-146(178)212/h33-48,81-128,193-194H,17-32,49-64H2,1-16H3,(H,227,228)(H,229,230)(H,231,232)(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,161,195,211)(H,162,196,212)(H,163,197,213)(H,164,198,214)(H,165,199,215)(H,166,200,216)(H,167,201,217)(H,168,202,218)(H,169,203,219)(H,170,204,220)(H,171,205,221)(H,172,206,222)(H,173,207,223)(H,174,208,224)(H,175,209,225)(H,176,210,226)
InChIKey
SZORFPXSVDZXJS-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-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]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

4802.781 Da
Monoisotopic Mass

-25.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4803.7883 315.3
[M+Na]+ 4825.7702 315.6
[M-H]- 4801.7737 315.5
[M+NH4]+ 4820.8148 315.4
[M+K]+ 4841.7442 315.2
[M+H-H2O]+ 4785.7783 314.9
[M+HCOO]- 4847.7792 315.3
[M+CH3COO]- 4861.7949 315.2
[M+Na-2H]- 4823.7557 315.4
[M]+ 4802.7805 315.5
[M]- 4802.7815 315.5
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.