CID 395196

Nsc699499

Structural Information

Molecular Formula
C36H61N6O10P
SMILES
CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1)C2C(C(C(O2)CO)OP(=O)(O)OCC3CCC(O3)N4C=CC(=NC4=O)N)O
InChI
InChI=1S/C36H61N6O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-38-30-21-24-42(36(46)40-30)34-32(44)33(28(25-43)51-34)52-53(47,48)49-26-27-18-19-31(50-27)41-23-20-29(37)39-35(41)45/h20-21,23-24,27-28,31-34,43-44H,2-19,22,25-26H2,1H3,(H,47,48)(H2,37,39,45)(H,38,40,46)
InChIKey
NBBAJTRSYAVHBK-UHFFFAOYSA-N
Compound name
[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl [4-hydroxy-2-(hydroxymethyl)-5-[4-(octadecylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.4187 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.42598 268.6
[M+Na]+ 791.40792 272.5
[M-H]- 767.41142 261.5
[M+NH4]+ 786.45252 268.1
[M+K]+ 807.38186 268.5
[M+H-H2O]+ 751.41596 252.6
[M+HCOO]- 813.41690 269.1
[M+CH3COO]- 827.43255 291.1
[M+Na-2H]- 789.39337 272.7
[M]+ 768.41815 272.0
[M]- 768.41925 272.0
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.