PubChemLite - Chembl439384 (C29H23N9O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)CC3=NN=C(N3NC(=O)C4=CC(=CC=C4)[N+](=O)[O-])SCC(=O)NNC(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H23N9O6S2/c39-24(33-34-26(41)19-10-5-2-6-11-19)17-46-29-35-32-23(37(29)36-27(42)20-12-7-13-22(14-20)38(43)44)15-21-16-45-28(30-21)31-25(40)18-8-3-1-4-9-18/h1-14,16H,15,17H2,(H,33,39)(H,34,41)(H,36,42)(H,30,31,40)

InChIKey

BMEJTFWIOAOVBB-UHFFFAOYSA-N

Compound name

N-[3-[(2-benzamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]-3-nitrobenzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	658.12858	231.6
[M+Na]+	680.11052	230.8
[M-H]-	656.11402	243.0
[M+NH4]+	675.15512	227.3
[M+K]+	696.08446	221.2
[M+H-H2O]+	640.11856	225.1
[M+HCOO]-	702.11950	244.5
[M+CH3COO]-	716.13515	260.9
[M+Na-2H]-	678.09597	237.9
[M]+	657.12075	231.9
[M]-	657.12185	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

658.12858

231.6

[M+Na]+

680.11052

230.8

[M-H]-

656.11402

243.0

[M+NH4]+

675.15512

227.3

[M+K]+

696.08446

221.2

[M+H-H2O]+

640.11856

225.1

[M+HCOO]-

702.11950

244.5

[M+CH3COO]-

716.13515

260.9

[M+Na-2H]-

678.09597

237.9

[M]+

657.12075

231.9

[M]-

657.12185

231.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl439384

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe