CID 496815

Nsc699497

Structural Information

Molecular Formula
C56H98N8O15P2
SMILES
CCCCCCCCCCCCCCCCCCOC(COP(=O)(O)OC[C@H]1[C@@H](C[C@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])COP(=O)(O)OCC3CCC(O3)N4C=CC(=NC4=O)NC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C56H98N8O15P2/c1-4-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-38-73-47(43-76-81(71,72)77-44-49-48(61-62-57)39-53(79-49)64-40-45(3)54(66)60-56(64)68)42-75-80(69,70)74-41-46-34-35-52(78-46)63-37-36-50(59-55(63)67)58-51(65)33-31-29-27-25-23-21-17-15-13-11-9-7-5-2/h36-37,40,46-49,52-53H,4-35,38-39,41-44H2,1-3H3,(H,69,70)(H,71,72)(H,60,66,68)(H,58,59,65,67)/t46?,47?,48-,49+,52?,53+/m1/s1
InChIKey
OVTRAAJJJHHUFE-HBIICDFDSA-N
Compound name
[3-[[(2R,3R,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-octadecoxypropyl] [5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1184.6627 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1185.6700 335.5
[M+Na]+ 1207.6519 338.7
[M-H]- 1183.6554 334.6
[M+NH4]+ 1202.6965 336.7
[M+K]+ 1223.6259 331.5
[M+H-H2O]+ 1167.6600 319.9
[M+HCOO]- 1229.6609 336.2
[M+CH3COO]- 1243.6766 355.1
[M+Na-2H]- 1205.6374 353.2
[M]+ 1184.6622 352.1
[M]- 1184.6632 352.1
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.