PubChemLite - Chembl393990 (C24H19Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)C#CC5(CC5)C(=O)O)Cl)Cl

InChI

InChI=1S/C24H19Cl2N5O3S/c25-17-11-14(7-8-24(9-10-24)22(33)34)1-5-19(17)27-21(32)13-35-23-28-29-30-31(23)20-6-4-16(12-18(20)26)15-2-3-15/h1,4-6,11-12,15H,2-3,9-10,13H2,(H,27,32)(H,33,34)

InChIKey

QPRGKOPOCKMWTN-UHFFFAOYSA-N

Compound name

1-[2-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]ethynyl]cyclopropane-1-carboxylic acid

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]+	528.06588	199.7
[M+Na]+	550.04782	215.5
[M-H]-	526.05132	206.5
[M+NH4]+	545.09242	198.5
[M+K]+	566.02176	202.7
[M+H-H2O]+	510.05586	192.8
[M+HCOO]-	572.05680	202.0
[M+CH3COO]-	586.07245	205.5
[M+Na-2H]-	548.03327	197.8
[M]+	527.05805	205.0
[M]-	527.05915	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.06588

199.7

[M+Na]+

550.04782

215.5

[M-H]-

526.05132

206.5

[M+NH4]+

545.09242

198.5

[M+K]+

566.02176

202.7

[M+H-H2O]+

510.05586

192.8

[M+HCOO]-

572.05680

202.0

[M+CH3COO]-

586.07245

205.5

[M+Na-2H]-

548.03327

197.8

[M]+

527.05805

205.0

[M]-

527.05915

205.0

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

Chembl393990

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe