CID 395195

Nsc699498

Structural Information

Molecular Formula
C56H98N8O17P2
SMILES
CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O)OCC(COP(=O)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C56H98N8O17P2/c1-4-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-35-58-48-34-36-63(55(69)59-48)54-52(67)51(66)47(81-54)42-78-83(73,74)76-40-44(79-50(65)33-31-29-27-25-23-21-17-15-13-11-9-7-5-2)39-75-82(71,72)77-41-46-45(61-62-57)37-49(80-46)64-38-43(3)53(68)60-56(64)70/h34,36,38,44-47,49,51-52,54,66-67H,4-33,35,37,39-42H2,1-3H3,(H,71,72)(H,73,74)(H,58,59,69)(H,60,68,70)
InChIKey
IBJUTDWQJDJNIE-UHFFFAOYSA-N
Compound name
[1-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-[[3,4-dihydroxy-5-[4-(octadecylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1216.6525 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1217.6598 340.4
[M+Na]+ 1239.6417 343.1
[M-H]- 1215.6452 339.8
[M+NH4]+ 1234.6863 341.5
[M+K]+ 1255.6157 336.6
[M+H-H2O]+ 1199.6498 325.6
[M+HCOO]- 1261.6507 340.8
[M+CH3COO]- 1275.6664 357.7
[M+Na-2H]- 1237.6272 359.2
[M]+ 1216.6520 354.9
[M]- 1216.6530 354.9
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.