PubChemLite - Chembl2203613 (C29H38N4O)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC(C[C@@H](N1CC[C@@H](C2=CC=CC=C2)NC(=O)C3CCC3)C)N4C(=NC5=CC=CC=C54)C

InChI

InChI=1S/C29H38N4O/c1-20-18-25(33-22(3)30-27-14-7-8-15-28(27)33)19-21(2)32(20)17-16-26(23-10-5-4-6-11-23)31-29(34)24-12-9-13-24/h4-8,10-11,14-15,20-21,24-26H,9,12-13,16-19H2,1-3H3,(H,31,34)/t20-,21+,25?,26-/m0/s1

InChIKey

RIRFFSAFKTYPCV-YSDYZKTRSA-N

Compound name

N-[(1S)-3-[(2R,6S)-2,6-dimethyl-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]+	459.31185	217.7
[M+Na]+	481.29379	219.2
[M-H]-	457.29729	225.2
[M+NH4]+	476.33839	217.6
[M+K]+	497.26773	215.4
[M+H-H2O]+	441.30183	199.3
[M+HCOO]-	503.30277	229.0
[M+CH3COO]-	517.31842	222.6
[M+Na-2H]-	479.27924	212.1
[M]+	458.30402	223.2
[M]-	458.30512	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.31185

217.7

[M+Na]+

481.29379

219.2

[M-H]-

457.29729

225.2

[M+NH4]+

476.33839

217.6

[M+K]+

497.26773

215.4

[M+H-H2O]+

441.30183

199.3

[M+HCOO]-

503.30277

229.0

[M+CH3COO]-

517.31842

222.6

[M+Na-2H]-

479.27924

212.1

[M]+

458.30402

223.2

[M]-

458.30512

223.2

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

Chembl2203613

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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