PubChemLite - Schembl4129129 (C32H27N5O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=CN(N=C6)C7=CC=CC=C7

InChI

InChI=1S/C32H27N5O2/c38-32(39)23-13-16-30-29(18-23)35-31(37(30)26-9-5-2-6-10-26)22-12-15-27-21(17-22)11-14-28(34-27)24-19-33-36(20-24)25-7-3-1-4-8-25/h1,3-4,7-8,11-20,26H,2,5-6,9-10H2,(H,38,39)

InChIKey

DBYOKZIKCLNGOX-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-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]+	514.22378	222.3
[M+Na]+	536.20572	229.2
[M-H]-	512.20922	232.7
[M+NH4]+	531.25032	224.7
[M+K]+	552.17966	219.3
[M+H-H2O]+	496.21376	207.7
[M+HCOO]-	558.21470	233.9
[M+CH3COO]-	572.23035	227.9
[M+Na-2H]-	534.19117	219.5
[M]+	513.21595	220.9
[M]-	513.21705	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.22378

222.3

[M+Na]+

536.20572

229.2

[M-H]-

512.20922

232.7

[M+NH4]+

531.25032

224.7

[M+K]+

552.17966

219.3

[M+H-H2O]+

496.21376

207.7

[M+HCOO]-

558.21470

233.9

[M+CH3COO]-

572.23035

227.9

[M+Na-2H]-

534.19117

219.5

[M]+

513.21595

220.9

[M]-

513.21705

220.9

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

Schembl4129129

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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