CID 10020119

Chembl3144022

Structural Information

Molecular Formula
C9H13N2O8PS
SMILES
C1=C(N=C(S1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N
InChI
InChI=1S/C9H13N2O8PS/c10-8(14)3-2-21-9(11-3)7-6(13)5(12)4(19-7)1-18-20(15,16)17/h2,4-7,12-13H,1H2,(H2,10,14)(H2,15,16,17)/t4-,5-,6-,7-/m1/s1
InChIKey
XDDGVTBJYGSVPM-DBRKOABJSA-N
Compound name
[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

165
Patents

340.01303 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.02031 166.6
[M+Na]+ 363.00225 171.3
[M-H]- 339.00575 166.5
[M+NH4]+ 358.04685 178.1
[M+K]+ 378.97619 171.2
[M+H-H2O]+ 323.01029 159.4
[M+HCOO]- 385.01123 182.9
[M+CH3COO]- 399.02688 199.2
[M+Na-2H]- 360.98770 163.0
[M]+ 340.01248 167.7
[M]- 340.01358 167.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe