PubChemLite - 3-cyclohexyl-d-alanyl-n-(3-chlorobenzyl)-l-prolinamide (C21H30ClN3O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCC3=CC(=CC=C3)Cl)N

InChI

InChI=1S/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1

InChIKey

JGFCNVHEEMBVJG-MOPGFXCFSA-N

Compound name

(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-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]+	392.20995	197.1
[M+Na]+	414.19189	197.2
[M-H]-	390.19539	202.8
[M+NH4]+	409.23649	207.8
[M+K]+	430.16583	191.7
[M+H-H2O]+	374.19993	187.9
[M+HCOO]-	436.20087	207.4
[M+CH3COO]-	450.21652	222.3
[M+Na-2H]-	412.17734	191.1
[M]+	391.20212	190.5
[M]-	391.20322	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.20995

197.1

[M+Na]+

414.19189

197.2

[M-H]-

390.19539

202.8

[M+NH4]+

409.23649

207.8

[M+K]+

430.16583

191.7

[M+H-H2O]+

374.19993

187.9

[M+HCOO]-

436.20087

207.4

[M+CH3COO]-

450.21652

222.3

[M+Na-2H]-

412.17734

191.1

[M]+

391.20212

190.5

[M]-

391.20322

190.5

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

3-cyclohexyl-d-alanyl-n-(3-chlorobenzyl)-l-prolinamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe