PubChemLite - Chembl173638 (C29H32N4O3)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC(=C(C=C1)OC)OC)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC=CC=N4)C5CCCCC5

InChI

InChI=1S/C29H32N4O3/c1-19(20-13-15-26(35-2)27(18-20)36-3)31-29(34)21-12-14-25-24(17-21)32-28(23-11-7-8-16-30-23)33(25)22-9-5-4-6-10-22/h7-8,11-19,22H,4-6,9-10H2,1-3H3,(H,31,34)/t19-/m0/s1

InChIKey

MWQNNORZVYFWQB-IBGZPJMESA-N

Compound name

1-cyclohexyl-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide

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]+	485.25472	218.9
[M+Na]+	507.23666	222.7
[M-H]-	483.24016	227.9
[M+NH4]+	502.28126	223.4
[M+K]+	523.21060	216.5
[M+H-H2O]+	467.24470	205.4
[M+HCOO]-	529.24564	233.4
[M+CH3COO]-	543.26129	225.0
[M+Na-2H]-	505.22211	216.9
[M]+	484.24689	219.0
[M]-	484.24799	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.25472

218.9

[M+Na]+

507.23666

222.7

[M-H]-

483.24016

227.9

[M+NH4]+

502.28126

223.4

[M+K]+

523.21060

216.5

[M+H-H2O]+

467.24470

205.4

[M+HCOO]-

529.24564

233.4

[M+CH3COO]-

543.26129

225.0

[M+Na-2H]-

505.22211

216.9

[M]+

484.24689

219.0

[M]-

484.24799

219.0

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

Chembl173638

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe