PubChemLite - Chembl392020 (C24H21N9O6S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=NC(=CS1)CC2=NN=C(N2NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])SCC(=O)NNC(=O)C4=CC=CC=C4

InChI

InChI=1S/C24H21N9O6S2/c1-14(34)25-23-26-17(12-40-23)11-19-27-30-24(32(19)31-22(37)16-8-5-9-18(10-16)33(38)39)41-13-20(35)28-29-21(36)15-6-3-2-4-7-15/h2-10,12H,11,13H2,1H3,(H,28,35)(H,29,36)(H,31,37)(H,25,26,34)

InChIKey

PVWQPODYUASULE-UHFFFAOYSA-N

Compound name

N-[3-[(2-acetamido-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]+	596.11293	222.2
[M+Na]+	618.09487	222.7
[M-H]-	594.09837	231.2
[M+NH4]+	613.13947	220.9
[M+K]+	634.06881	213.6
[M+H-H2O]+	578.10291	216.3
[M+HCOO]-	640.10385	235.5
[M+CH3COO]-	654.11950	251.1
[M+Na-2H]-	616.08032	227.3
[M]+	595.10510	223.2
[M]-	595.10620	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.11293

222.2

[M+Na]+

618.09487

222.7

[M-H]-

594.09837

231.2

[M+NH4]+

613.13947

220.9

[M+K]+

634.06881

213.6

[M+H-H2O]+

578.10291

216.3

[M+HCOO]-

640.10385

235.5

[M+CH3COO]-

654.11950

251.1

[M+Na-2H]-

616.08032

227.3

[M]+

595.10510

223.2

[M]-

595.10620

223.2

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

Chembl392020

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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