CID 135401750

Nsc693165

Structural Information

Molecular Formula
C35H54N7O9P
SMILES
CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C2CCC(O2)COP(=O)(O)OCC3CCC(O3)N4C=NC5=C4N=CNC5=O
InChI
InChI=1S/C35H54N7O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-29(43)39-28-20-21-41(35(45)40-28)30-18-16-26(50-30)22-48-52(46,47)49-23-27-17-19-31(51-27)42-25-38-32-33(42)36-24-37-34(32)44/h20-21,24-27,30-31H,2-19,22-23H2,1H3,(H,46,47)(H,36,37,44)(H,39,40,43,45)
InChIKey
LHHTWNBVYCQGDA-UHFFFAOYSA-N
Compound name
[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl [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

747.3721 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.37938 265.2
[M+Na]+ 770.36132 261.1
[M-H]- 746.36482 268.8
[M+NH4]+ 765.40592 254.8
[M+K]+ 786.33526 260.8
[M+H-H2O]+ 730.36936 251.8
[M+HCOO]- 792.37030 274.4
[M+CH3COO]- 806.38595 280.9
[M+Na-2H]- 768.34677 242.8
[M]+ 747.37155 254.4
[M]- 747.37265 254.4
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.