CID 44429492

Chembl233076

Structural Information

Molecular Formula
C19H19N7O7S2
SMILES
COC(=O)CSC1=NN=C(N1NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])CC3=CSC(=N3)NCCC(=O)O
InChI
InChI=1S/C19H19N7O7S2/c1-33-16(29)10-35-19-23-22-14(8-12-9-34-18(21-12)20-6-5-15(27)28)25(19)24-17(30)11-3-2-4-13(7-11)26(31)32/h2-4,7,9H,5-6,8,10H2,1H3,(H,20,21)(H,24,30)(H,27,28)
InChIKey
OXUOPIKIJAFXGF-UHFFFAOYSA-N
Compound name
3-[[4-[[5-(2-methoxy-2-oxoethyl)sulfanyl-4-[(3-nitrobenzoyl)amino]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

521.07874 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.08602 208.9
[M+Na]+ 544.06796 211.7
[M-H]- 520.07146 213.9
[M+NH4]+ 539.11256 210.9
[M+K]+ 560.04190 203.0
[M+H-H2O]+ 504.07600 204.2
[M+HCOO]- 566.07694 220.2
[M+CH3COO]- 580.09259 232.8
[M+Na-2H]- 542.05341 211.0
[M]+ 521.07819 212.8
[M]- 521.07929 212.8
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

No patent data available for this compound.