CID 396896

Nsc704062

Structural Information

Molecular Formula
C41H69N7O16P2
SMILES
CCCCCCCCCCCCCCCCCCOC(COP(=O)(O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])COP(=O)(O)OC3CC(OC3CO)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C41H69N7O16P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-58-31(27-60-66(56,57)64-33-22-37(62-34(33)25-49)48-24-30(3)39(51)44-41(48)53)26-59-65(54,55)61-28-35-32(45-46-42)21-36(63-35)47-23-29(2)38(50)43-40(47)52/h23-24,31-37,49H,4-22,25-28H2,1-3H3,(H,54,55)(H,56,57)(H,43,50,52)(H,44,51,53)
InChIKey
ZMDPBNACXGWNQU-UHFFFAOYSA-N
Compound name
[3-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-octadecoxypropyl] [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

977.4276 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.43488 291.4
[M+Na]+ 1000.4168 295.0
[M-H]- 976.42032 290.1
[M+NH4]+ 995.46142 292.8
[M+K]+ 1016.3908 289.3
[M+H-H2O]+ 960.42486 278.1
[M+HCOO]- 1022.4258 293.3
[M+CH3COO]- 1036.4415 317.9
[M+Na-2H]- 998.40227 305.8
[M]+ 977.42705 304.5
[M]- 977.42815 304.5
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.