PubChemLite - Chembl209396 (C31H28ClN3O3S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(S1)COC2=CC=C(C=C2)C3=NC4=C(N3C5CCCCC5)C=CC(=C4)C(=O)O)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C31H28ClN3O3S/c1-19-33-29(20-7-12-23(32)13-8-20)28(39-19)18-38-25-14-9-21(10-15-25)30-34-26-17-22(31(36)37)11-16-27(26)35(30)24-5-3-2-4-6-24/h7-17,24H,2-6,18H2,1H3,(H,36,37)

InChIKey

WKAAZXFCGYJAJL-UHFFFAOYSA-N

Compound name

2-[4-[[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-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]+	558.16128	232.9
[M+Na]+	580.14322	240.9
[M-H]-	556.14672	245.2
[M+NH4]+	575.18782	238.2
[M+K]+	596.11716	232.5
[M+H-H2O]+	540.15126	222.4
[M+HCOO]-	602.15220	238.9
[M+CH3COO]-	616.16785	239.4
[M+Na-2H]-	578.12867	225.5
[M]+	557.15345	237.8
[M]-	557.15455	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.16128

232.9

[M+Na]+

580.14322

240.9

[M-H]-

556.14672

245.2

[M+NH4]+

575.18782

238.2

[M+K]+

596.11716

232.5

[M+H-H2O]+

540.15126

222.4

[M+HCOO]-

602.15220

238.9

[M+CH3COO]-

616.16785

239.4

[M+Na-2H]-

578.12867

225.5

[M]+

557.15345

237.8

[M]-

557.15455

237.8

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

Chembl209396

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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