PubChemLite - Chembl2203614 (C27H34N4O)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3CCN(CC3)CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC5

InChI

InChI=1S/C27H34N4O/c1-20-28-25-12-5-6-13-26(25)31(20)23-14-17-30(18-15-23)19-16-24(21-8-3-2-4-9-21)29-27(32)22-10-7-11-22/h2-6,8-9,12-13,22-24H,7,10-11,14-19H2,1H3,(H,29,32)/t24-/m0/s1

InChIKey

ALDSFVOFVJGKIF-DEOSSOPVSA-N

Compound name

N-[(1S)-3-[4-(2-methylbenzimidazol-1-yl)piperidin-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]+	431.28053	205.5
[M+Na]+	453.26247	206.3
[M-H]-	429.26597	212.7
[M+NH4]+	448.30707	206.1
[M+K]+	469.23641	202.9
[M+H-H2O]+	413.27051	187.1
[M+HCOO]-	475.27145	217.7
[M+CH3COO]-	489.28710	210.8
[M+Na-2H]-	451.24792	202.7
[M]+	430.27270	209.7
[M]-	430.27380	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.28053

205.5

[M+Na]+

453.26247

206.3

[M-H]-

429.26597

212.7

[M+NH4]+

448.30707

206.1

[M+K]+

469.23641

202.9

[M+H-H2O]+

413.27051

187.1

[M+HCOO]-

475.27145

217.7

[M+CH3COO]-

489.28710

210.8

[M+Na-2H]-

451.24792

202.7

[M]+

430.27270

209.7

[M]-

430.27380

209.7

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

Chembl2203614

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe