PubChemLite - Schembl4130216 (C28H27N5O2)

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)CCN6C=CC=N6

InChI

InChI=1S/C28H27N5O2/c34-28(35)21-9-12-26-25(18-21)31-27(33(26)23-5-2-1-3-6-23)20-8-11-24-19(17-20)7-10-22(30-24)13-16-32-15-4-14-29-32/h4,7-12,14-15,17-18,23H,1-3,5-6,13,16H2,(H,34,35)

InChIKey

SQMUJHTVYNJDFL-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(2-pyrazol-1-ylethyl)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]+	466.22374	212.0
[M+Na]+	488.20568	219.1
[M-H]-	464.20918	219.4
[M+NH4]+	483.25028	217.0
[M+K]+	504.17962	210.1
[M+H-H2O]+	448.21372	198.6
[M+HCOO]-	510.21466	224.3
[M+CH3COO]-	524.23031	218.4
[M+Na-2H]-	486.19113	210.0
[M]+	465.21591	211.8
[M]-	465.21701	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.22374

212.0

[M+Na]+

488.20568

219.1

[M-H]-

464.20918

219.4

[M+NH4]+

483.25028

217.0

[M+K]+

504.17962

210.1

[M+H-H2O]+

448.21372

198.6

[M+HCOO]-

510.21466

224.3

[M+CH3COO]-

524.23031

218.4

[M+Na-2H]-

486.19113

210.0

[M]+

465.21591

211.8

[M]-

465.21701

211.8

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

Schembl4130216

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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