PubChemLite - Schembl4126129 (C29H27N5O2)

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=C5NN)C6=CC=CC=C6

InChI

InChI=1S/C29H27N5O2/c30-33-25-17-24(18-7-3-1-4-8-18)31-23-13-11-19(15-22(23)25)28-32-26-16-20(29(35)36)12-14-27(26)34(28)21-9-5-2-6-10-21/h1,3-4,7-8,11-17,21H,2,5-6,9-10,30H2,(H,31,33)(H,35,36)

InChIKey

ZLCTXYNEUASXSM-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-(4-hydrazinyl-2-phenylquinolin-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]+	478.22374	212.2
[M+Na]+	500.20568	217.4
[M-H]-	476.20918	220.8
[M+NH4]+	495.25028	216.8
[M+K]+	516.17962	208.7
[M+H-H2O]+	460.21372	199.1
[M+HCOO]-	522.21466	226.1
[M+CH3COO]-	536.23031	218.1
[M+Na-2H]-	498.19113	213.3
[M]+	477.21591	207.8
[M]-	477.21701	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.22374

212.2

[M+Na]+

500.20568

217.4

[M-H]-

476.20918

220.8

[M+NH4]+

495.25028

216.8

[M+K]+

516.17962

208.7

[M+H-H2O]+

460.21372

199.1

[M+HCOO]-

522.21466

226.1

[M+CH3COO]-

536.23031

218.1

[M+Na-2H]-

498.19113

213.3

[M]+

477.21591

207.8

[M]-

477.21701

207.8

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

Schembl4126129

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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