PubChemLite - Acv tripeptide (C14H25N3O6S)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N

InChI

InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1

InChIKey

BYEIJZFKOAXBBV-ATZCPNFKSA-N

Compound name

(2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic 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]+	364.15368	186.4
[M+Na]+	386.13562	184.6
[M-H]-	362.13912	181.5
[M+NH4]+	381.18022	200.1
[M+K]+	402.10956	184.6
[M+H-H2O]+	346.14366	178.7
[M+HCOO]-	408.14460	186.2
[M+CH3COO]-	422.16025	220.1
[M+Na-2H]-	384.12107	177.4
[M]+	363.14585	185.7
[M]-	363.14695	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.15368

186.4

[M+Na]+

386.13562

184.6

[M-H]-

362.13912

181.5

[M+NH4]+

381.18022

200.1

[M+K]+

402.10956

184.6

[M+H-H2O]+

346.14366

178.7

[M+HCOO]-

408.14460

186.2

[M+CH3COO]-

422.16025

220.1

[M+Na-2H]-

384.12107

177.4

[M]+

363.14585

185.7

[M]-

363.14695

185.7

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

Acv tripeptide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe