PubChemLite - Pyroglutamyl-phenylalanyl-prolinamide (C19H24N4O4)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N

InChI

InChI=1S/C19H24N4O4/c20-17(25)15-7-4-10-23(15)19(27)14(11-12-5-2-1-3-6-12)22-18(26)13-8-9-16(24)21-13/h1-3,5-6,13-15H,4,7-11H2,(H2,20,25)(H,21,24)(H,22,26)/t13-,14-,15-/m0/s1

InChIKey

ZETOYWKJNIJFCR-KKUMJFAQSA-N

Compound name

(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-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]+	373.18703	187.2
[M+Na]+	395.16897	187.4
[M-H]-	371.17247	191.9
[M+NH4]+	390.21357	197.2
[M+K]+	411.14291	184.5
[M+H-H2O]+	355.17701	178.1
[M+HCOO]-	417.17795	202.0
[M+CH3COO]-	431.19360	217.0
[M+Na-2H]-	393.15442	180.6
[M]+	372.17920	179.4
[M]-	372.18030	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.18703

187.2

[M+Na]+

395.16897

187.4

[M-H]-

371.17247

191.9

[M+NH4]+

390.21357

197.2

[M+K]+

411.14291

184.5

[M+H-H2O]+

355.17701

178.1

[M+HCOO]-

417.17795

202.0

[M+CH3COO]-

431.19360

217.0

[M+Na-2H]-

393.15442

180.6

[M]+

372.17920

179.4

[M]-

372.18030

179.4

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

Pyroglutamyl-phenylalanyl-prolinamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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