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	189.7
[M+Na]+	428.18642	205.5
[M-H]-	404.18992	206.2
[M+NH4]+	423.23102	190.2
[M+K]+	444.16036	192.9
[M+H-H2O]+	388.19446	180.2
[M+HCOO]-	450.19540	173.8
[M+CH3COO]-	464.21105	239.0
[M+Na-2H]-	426.17187	232.9
[M]+	405.19665	169.9
[M]-	405.19775	169.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.20448

189.7

[M+Na]+

428.18642

205.5

[M-H]-

404.18992

206.2

[M+NH4]+

423.23102

190.2

[M+K]+

444.16036

192.9

[M+H-H2O]+

388.19446

180.2

[M+HCOO]-

450.19540

173.8

[M+CH3COO]-

464.21105

239.0

[M+Na-2H]-

426.17187

232.9

[M]+

405.19665

169.9

[M]-

405.19775

169.9

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