PubChemLite - P-glu-his-amph (C20H25N5O3)

Structural Information

Molecular Formula

SMILES

CC(CC1=CC=CC=C1)N[C@@H](CC2=CN=CN2)C(=O)NC(=O)[C@@H]3CCC(=O)N3

InChI

InChI=1S/C20H25N5O3/c1-13(9-14-5-3-2-4-6-14)23-17(10-15-11-21-12-22-15)20(28)25-19(27)16-7-8-18(26)24-16/h2-6,11-13,16-17,23H,7-10H2,1H3,(H,21,22)(H,24,26)(H,25,27,28)/t13?,16-,17-/m0/s1

InChIKey

FCWXBPYHBSDGRE-LMARGRMVSA-N

Compound name

(2S)-N-[(2S)-3-(1H-imidazol-5-yl)-2-(1-phenylpropan-2-ylamino)propanoyl]-5-oxopyrrolidine-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]+	384.20302	189.5
[M+Na]+	406.18496	189.6
[M-H]-	382.18846	192.4
[M+NH4]+	401.22956	197.3
[M+K]+	422.15890	185.6
[M+H-H2O]+	366.19300	179.1
[M+HCOO]-	428.19394	204.4
[M+CH3COO]-	442.20959	217.3
[M+Na-2H]-	404.17041	185.6
[M]+	383.19519	183.5
[M]-	383.19629	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.20302

189.5

[M+Na]+

406.18496

189.6

[M-H]-

382.18846

192.4

[M+NH4]+

401.22956

197.3

[M+K]+

422.15890

185.6

[M+H-H2O]+

366.19300

179.1

[M+HCOO]-

428.19394

204.4

[M+CH3COO]-

442.20959

217.3

[M+Na-2H]-

404.17041

185.6

[M]+

383.19519

183.5

[M]-

383.19629

183.5

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

P-glu-his-amph

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe