PubChemLite - D-phenylalanyl-n-(3-methylbenzyl)-l-prolinamide (C22H27N3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3=CC=CC=C3)N

InChI

InChI=1S/C22H27N3O2/c1-16-7-5-10-18(13-16)15-24-21(26)20-11-6-12-25(20)22(27)19(23)14-17-8-3-2-4-9-17/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3,(H,24,26)/t19-,20+/m1/s1

InChIKey

CHKWABXWPATIIG-UXHICEINSA-N

Compound name

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-methylphenyl)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]+	366.21761	190.3
[M+Na]+	388.19955	192.1
[M-H]-	364.20305	197.3
[M+NH4]+	383.24415	201.3
[M+K]+	404.17349	187.6
[M+H-H2O]+	348.20759	180.4
[M+HCOO]-	410.20853	209.2
[M+CH3COO]-	424.22418	220.6
[M+Na-2H]-	386.18500	187.3
[M]+	365.20978	185.9
[M]-	365.21088	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.21761

190.3

[M+Na]+

388.19955

192.1

[M-H]-

364.20305

197.3

[M+NH4]+

383.24415

201.3

[M+K]+

404.17349

187.6

[M+H-H2O]+

348.20759

180.4

[M+HCOO]-

410.20853

209.2

[M+CH3COO]-

424.22418

220.6

[M+Na-2H]-

386.18500

187.3

[M]+

365.20978

185.9

[M]-

365.21088

185.9

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

D-phenylalanyl-n-(3-methylbenzyl)-l-prolinamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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