PubChemLite - Peptide analog 3 (C14H27N7O7)

Structural Information

Molecular Formula

SMILES

C(CCN)C[C@@H](C(=O)O)NC(=O)N[C@@H](CC(=O)N)C(=O)NNC(=O)[C@H](CO)N

InChI

InChI=1S/C14H27N7O7/c15-4-2-1-3-8(13(26)27)18-14(28)19-9(5-10(17)23)12(25)21-20-11(24)7(16)6-22/h7-9,22H,1-6,15-16H2,(H2,17,23)(H,20,24)(H,21,25)(H,26,27)(H2,18,19,28)/t7-,8-,9-/m0/s1

InChIKey

ATJFXPNBJOTGGR-CIUDSAMLSA-N

Compound name

(2S)-6-amino-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]hexanoic 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]+	406.20448	201.8
[M+Na]+	428.18642	222.1
[M+NH4]+	423.23102	210.5
[M+K]+	444.16036	214.6
[M-H]-	404.18992	220.5
[M+Na-2H]-	426.17187	215.9
[M]+	405.19665	209.9
[M]-	405.19775	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.20448

201.8

[M+Na]+

428.18642

222.1

[M+NH4]+

423.23102

210.5

[M+K]+

444.16036

214.6

[M-H]-

404.18992

220.5

[M+Na-2H]-

426.17187

215.9

[M]+

405.19665

209.9

[M]-

405.19775

209.9

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

Peptide analog 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe