CID 499309

Nsc669261

Structural Information

Molecular Formula
C17H31N3O11P2
SMILES
CCCCCCCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
InChI
InChI=1S/C17H31N3O11P2/c1-2-3-4-5-6-7-10-28-32(24,25)31-33(26,27)29-11-12-14(21)15(22)16(30-12)20-9-8-13(18)19-17(20)23/h8-9,12,14-16,21-22H,2-7,10-11H2,1H3,(H,24,25)(H,26,27)(H2,18,19,23)/t12-,14-,15-,16-/m1/s1
InChIKey
FROVZAQWMOPHHD-DTZQCDIJSA-N
Compound name
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] octyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.1434 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.15068 212.6
[M+Na]+ 538.13262 213.2
[M-H]- 514.13612 209.0
[M+NH4]+ 533.17722 199.6
[M+K]+ 554.10656 215.0
[M+H-H2O]+ 498.14066 199.7
[M+HCOO]- 560.14160 224.1
[M+CH3COO]- 574.15725 237.0
[M+Na-2H]- 536.11807 210.3
[M]+ 515.14285 218.0
[M]- 515.14395 218.0
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.