CID 5274094

.alpha.-dt6

Structural Information

Molecular Formula
C60H79N12O40P5
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(OC7CO)N8C=C(C(=O)NC8=O)C)N9C=C(C(=O)NC9=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/C60H79N12O40P5/c1-25-13-67(55(81)61-49(25)75)43-7-31(74)38(103-43)20-97-113(87,88)109-33-9-45(69-15-27(3)51(77)63-57(69)83)105-40(33)22-99-115(91,92)111-35-11-47(71-17-29(5)53(79)65-59(71)85)107-42(35)24-101-117(95,96)112-36-12-48(72-18-30(6)54(80)66-60(72)86)106-41(36)23-100-116(93,94)110-34-10-46(70-16-28(4)52(78)64-58(70)84)104-39(34)21-98-114(89,90)108-32-8-44(102-37(32)19-73)68-14-26(2)50(76)62-56(68)82/h13-18,31-48,73-74H,7-12,19-24H2,1-6H3,(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,61,75,81)(H,62,76,82)(H,63,77,83)(H,64,78,84)(H,65,79,85)(H,66,80,86)
InChIKey
SPTYHKZRPFATHJ-UHFFFAOYSA-N
Compound name
[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]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

1762.3204 Da
Monoisotopic Mass

-9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1763.3277 283.2
[M+Na]+ 1785.3096 293.8
[M-H]- 1761.3131 290.7
[M+NH4]+ 1780.3542 287.8
[M+K]+ 1801.2836 287.0
[M+H-H2O]+ 1745.3177 281.8
[M+HCOO]- 1807.3186 287.9
[M+CH3COO]- 1821.3343 289.5
[M+Na-2H]- 1783.2951 288.4
[M]+ 1762.3199 283.0
[M]- 1762.3209 283.0
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.