CID 44429537

Chembl396749

Structural Information

Molecular Formula
C24H21N9O5S2
SMILES
CC(=O)NC1=NC(=CS1)CC2=NN=C(N2NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])SCC(=O)N/N=C/C4=CC=CC=C4
InChI
InChI=1S/C24H21N9O5S2/c1-15(34)26-23-27-18(13-39-23)11-20-28-30-24(40-14-21(35)29-25-12-16-6-3-2-4-7-16)32(20)31-22(36)17-8-5-9-19(10-17)33(37)38/h2-10,12-13H,11,14H2,1H3,(H,29,35)(H,31,36)(H,26,27,34)/b25-12+
InChIKey
ITPUKNAOGCGBGW-BRJLIKDPSA-N
Compound name
N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

579.1107 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.11798 222.5
[M+Na]+ 602.09992 224.5
[M-H]- 578.10342 232.7
[M+NH4]+ 597.14452 222.7
[M+K]+ 618.07386 214.4
[M+H-H2O]+ 562.10796 216.0
[M+HCOO]- 624.10890 237.9
[M+CH3COO]- 638.12455 250.9
[M+Na-2H]- 600.08537 227.6
[M]+ 579.11015 224.5
[M]- 579.11125 224.5
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.