CID 3000774

Jca-319

Structural Information

Molecular Formula
C13H19FN3O7PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)SCC(=O)NC)F
InChI
InChI=1S/C13H19FN3O7PS/c1-7-4-17(13(20)16-12(7)19)11-3-8(14)9(24-11)5-23-25(21,22)26-6-10(18)15-2/h4,8-9,11H,3,5-6H2,1-2H3,(H,15,18)(H,21,22)(H,16,19,20)/t8-,9+,11+/m0/s1
InChIKey
IQFXTJPNTMUNTL-IQJOONFLSA-N
Compound name
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(methylamino)-2-oxoethyl]sulfanylphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.06653 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.07381 185.5
[M+Na]+ 434.05575 191.5
[M-H]- 410.05925 185.6
[M+NH4]+ 429.10035 193.0
[M+K]+ 450.02969 189.5
[M+H-H2O]+ 394.06379 175.1
[M+HCOO]- 456.06473 201.2
[M+CH3COO]- 470.08038 217.9
[M+Na-2H]- 432.04120 181.7
[M]+ 411.06598 188.7
[M]- 411.06708 188.7
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.