CID 44429538

Chembl394802

Structural Information

Molecular Formula
C25H23N9O6S2
SMILES
C1=CC=C(C=C1)/C=N/NC(=O)CSC2=NN=C(N2NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])CC4=CSC(=N4)NCCC(=O)O
InChI
InChI=1S/C25H23N9O6S2/c35-21(30-27-13-16-5-2-1-3-6-16)15-42-25-31-29-20(12-18-14-41-24(28-18)26-10-9-22(36)37)33(25)32-23(38)17-7-4-8-19(11-17)34(39)40/h1-8,11,13-14H,9-10,12,15H2,(H,26,28)(H,30,35)(H,32,38)(H,36,37)/b27-13+
InChIKey
KBLUNVFIJMCJHN-UVHMKAGCSA-N
Compound name
3-[[4-[[5-[2-[(2E)-2-benzylidenehydrazinyl]-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

609.1213 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.12858 224.6
[M+Na]+ 632.11052 224.8
[M-H]- 608.11402 233.2
[M+NH4]+ 627.15512 222.7
[M+K]+ 648.08446 214.8
[M+H-H2O]+ 592.11856 218.2
[M+HCOO]- 654.11950 238.5
[M+CH3COO]- 668.13515 254.2
[M+Na-2H]- 630.09597 230.2
[M]+ 609.12075 226.4
[M]- 609.12185 226.4
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.