CID 135484742

Nsc704530

Structural Information

Molecular Formula
C41H67N9O14P2
SMILES
CCCCCCCCCCCCCCCCCCOC(COP(=O)(O)OCC1CCC(O1)N2C=NC3=C2N=CNC3=O)COP(=O)(O)OCC4C(CC(O4)N5C=C(C(=O)NC5=O)C)N=[N+]=[N-]
InChI
InChI=1S/C41H67N9O14P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-58-32(25-60-65(54,55)59-24-31-19-20-35(63-31)50-29-45-37-38(50)43-28-44-40(37)52)26-61-66(56,57)62-27-34-33(47-48-42)22-36(64-34)49-23-30(2)39(51)46-41(49)53/h23,28-29,31-36H,3-22,24-27H2,1-2H3,(H,54,55)(H,56,57)(H,43,44,52)(H,46,51,53)
InChIKey
VIMPOHVWZIUTHF-UHFFFAOYSA-N
Compound name
[3-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-octadecoxypropyl] [5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

971.4283 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.43558 283.9
[M+Na]+ 994.41752 288.5
[M-H]- 970.42102 279.8
[M+NH4]+ 989.46212 284.9
[M+K]+ 1010.3915 284.3
[M+H-H2O]+ 954.42556 269.2
[M+HCOO]- 1016.4265 285.4
[M+CH3COO]- 1030.4422 313.3
[M+Na-2H]- 992.40297 287.9
[M]+ 971.42775 298.7
[M]- 971.42885 298.7
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.