[phenylalaninyl-prolinyl]-[2-(pyridin-4-ylamino)-ethyl]-amine (C21H27N5O2)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=CC=C2)N)C(=O)NCCNC3=CC=NC=C3

InChI

InChI=1S/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/t18-,19+/m1/s1

InChIKey

GEIDRYBJURDUSW-MOPGFXCFSA-N

Compound name

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[2-(pyridin-4-ylamino)ethyl]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]+	382.223736	189.9
[M+Na]+	404.205678	190.2
[M-H]-	380.209184	195.3
[M+NH4]+	399.250283	198.2
[M+K]+	420.179618	185.9
[M+H-H2O]+	364.213720	178.5
[M+HCOO]-	426.214661	208.9
[M+CH3COO]-	440.230311	224.4
[M+Na-2H]-	402.191126	189.4
[M]+	381.21591142	184.6
[M]-	381.21700858	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.223736

189.9

[M+Na]+

404.205678

190.2

[M-H]-

380.209184

195.3

[M+NH4]+

399.250283

198.2

[M+K]+

420.179618

185.9

[M+H-H2O]+

364.213720

178.5

[M+HCOO]-

426.214661

208.9

[M+CH3COO]-

440.230311

224.4

[M+Na-2H]-

402.191126

189.4

[M]+

381.21591142

184.6

[M]-

381.21700858

184.6

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

[phenylalaninyl-prolinyl]-[2-(pyridin-4-ylamino)-ethyl]-amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe