PubChemLite - Schembl4125730 (C29H29N3O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)NC(CC5)C6=CC=CC=C6

InChI

InChI=1S/C29H29N3O2/c33-29(34)22-13-16-27-26(18-22)31-28(32(27)23-9-5-2-6-10-23)21-12-15-25-20(17-21)11-14-24(30-25)19-7-3-1-4-8-19/h1,3-4,7-8,12-13,15-18,23-24,30H,2,5-6,9-11,14H2,(H,33,34)

InChIKey

YIGJZGQXEPUOHT-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-(2-phenyl-1,2,3,4-tetrahydroquinolin-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]+	452.23326	210.0
[M+Na]+	474.21520	213.7
[M-H]-	450.21870	216.5
[M+NH4]+	469.25980	215.4
[M+K]+	490.18914	204.3
[M+H-H2O]+	434.22324	196.8
[M+HCOO]-	496.22418	218.1
[M+CH3COO]-	510.23983	215.0
[M+Na-2H]-	472.20065	207.8
[M]+	451.22543	202.3
[M]-	451.22653	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.23326

210.0

[M+Na]+

474.21520

213.7

[M-H]-

450.21870

216.5

[M+NH4]+

469.25980

215.4

[M+K]+

490.18914

204.3

[M+H-H2O]+

434.22324

196.8

[M+HCOO]-

496.22418

218.1

[M+CH3COO]-

510.23983

215.0

[M+Na-2H]-

472.20065

207.8

[M]+

451.22543

202.3

[M]-

451.22653

202.3

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

Schembl4125730

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe