PubChemLite - Chembl312145 (C22H27N5O2)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=CC=C2)N)C(=O)NCC3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/t18-,19+/m1/s1

InChIKey

VZFTWWJAUZOJDH-MOPGFXCFSA-N

Compound name

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)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]+	394.22374	194.1
[M+Na]+	416.20568	194.0
[M-H]-	392.20918	200.6
[M+NH4]+	411.25028	202.8
[M+K]+	432.17962	189.9
[M+H-H2O]+	376.21372	183.7
[M+HCOO]-	438.21466	213.6
[M+CH3COO]-	452.23031	231.1
[M+Na-2H]-	414.19113	190.7
[M]+	393.21591	186.2
[M]-	393.21701	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.22374

194.1

[M+Na]+

416.20568

194.0

[M-H]-

392.20918

200.6

[M+NH4]+

411.25028

202.8

[M+K]+

432.17962

189.9

[M+H-H2O]+

376.21372

183.7

[M+HCOO]-

438.21466

213.6

[M+CH3COO]-

452.23031

231.1

[M+Na-2H]-

414.19113

190.7

[M]+

393.21591

186.2

[M]-

393.21701

186.2

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

Chembl312145

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe