PubChemLite - Peptide kpr (C17H33N7O4)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)[C@H](CCCCN)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C17H33N7O4/c18-8-2-1-5-11(19)15(26)24-10-4-7-13(24)14(25)23-12(16(27)28)6-3-9-22-17(20)21/h11-13H,1-10,18-19H2,(H,23,25)(H,27,28)(H4,20,21,22)/t11-,12-,13-/m0/s1

InChIKey

AFLBTVGQCQLOFJ-AVGNSLFASA-N

Compound name

(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

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]+	400.26668	193.9
[M+Na]+	422.24862	190.7
[M-H]-	398.25212	192.9
[M+NH4]+	417.29322	201.5
[M+K]+	438.22256	191.3
[M+H-H2O]+	382.25666	184.0
[M+HCOO]-	444.25760	211.7
[M+CH3COO]-	458.27325	238.6
[M+Na-2H]-	420.23407	186.0
[M]+	399.25885	185.8
[M]-	399.25995	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.26668

193.9

[M+Na]+

422.24862

190.7

[M-H]-

398.25212

192.9

[M+NH4]+

417.29322

201.5

[M+K]+

438.22256

191.3

[M+H-H2O]+

382.25666

184.0

[M+HCOO]-

444.25760

211.7

[M+CH3COO]-

458.27325

238.6

[M+Na-2H]-

420.23407

186.0

[M]+

399.25885

185.8

[M]-

399.25995

185.8

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

Peptide kpr

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe