PubChemLite - Chembl2203617 (C25H30N4O)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3CN(C3)CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC5

InChI

InChI=1S/C25H30N4O/c1-18-26-23-12-5-6-13-24(23)29(18)21-16-28(17-21)15-14-22(19-8-3-2-4-9-19)27-25(30)20-10-7-11-20/h2-6,8-9,12-13,20-22H,7,10-11,14-17H2,1H3,(H,27,30)/t22-/m0/s1

InChIKey

MSPLUIUYICJRLA-QFIPXVFZSA-N

Compound name

N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)azetidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide

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]+	403.24925	192.9
[M+Na]+	425.23119	194.4
[M-H]-	401.23469	200.1
[M+NH4]+	420.27579	189.2
[M+K]+	441.20513	195.0
[M+H-H2O]+	385.23923	171.4
[M+HCOO]-	447.24017	206.0
[M+CH3COO]-	461.25582	233.9
[M+Na-2H]-	423.21664	191.1
[M]+	402.24142	207.8
[M]-	402.24252	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.24925

192.9

[M+Na]+

425.23119

194.4

[M-H]-

401.23469

200.1

[M+NH4]+

420.27579

189.2

[M+K]+

441.20513

195.0

[M+H-H2O]+

385.23923

171.4

[M+HCOO]-

447.24017

206.0

[M+CH3COO]-

461.25582

233.9

[M+Na-2H]-

423.21664

191.1

[M]+

402.24142

207.8

[M]-

402.24252

207.8

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

Chembl2203617

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe