CID 460251

Jca-303

Structural Information

Molecular Formula
C18H27N4O10PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NCC(=O)OC)SCC(=O)NC)OC(=O)C
InChI
InChI=1S/C18H27N4O10PS/c1-10-7-22(18(27)21-17(10)26)15-5-12(31-11(2)23)13(32-15)8-30-33(28,20-6-16(25)29-4)34-9-14(24)19-3/h7,12-13,15H,5-6,8-9H2,1-4H3,(H,19,24)(H,20,28)(H,21,26,27)/t12-,13+,15+,33?/m0/s1
InChIKey
BWOMMQLMMTXXFV-LLMGKKNESA-N
Compound name
methyl 2-[[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(methylamino)-2-oxoethyl]sulfanylphosphoryl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.1185 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.12578 209.4
[M+Na]+ 545.10772 211.0
[M-H]- 521.11122 211.4
[M+NH4]+ 540.15232 212.0
[M+K]+ 561.08166 212.2
[M+H-H2O]+ 505.11576 198.8
[M+HCOO]- 567.11670 225.9
[M+CH3COO]- 581.13235 243.8
[M+Na-2H]- 543.09317 205.7
[M]+ 522.11795 217.6
[M]- 522.11905 217.6
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.