Chebi:233104 (C13H23N3O6S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)C

InChI

InChI=1S/C13H23N3O6S/c1-7(11(19)16-10(6-17)13(21)22)14-12(20)9(4-5-23-3)15-8(2)18/h7,9-10,17H,4-6H2,1-3H3,(H,14,20)(H,15,18)(H,16,19)(H,21,22)/t7-,9-,10-/m0/s1

InChIKey

ZDPGZVPOLKESGX-HGNGGELXSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoic 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]+	350.138046	182.0
[M+Na]+	372.119988	181.0
[M-H]-	348.123494	177.8
[M+NH4]+	367.164593	191.8
[M+K]+	388.093928	180.8
[M+H-H2O]+	332.128030	174.3
[M+HCOO]-	394.128971	192.7
[M+CH3COO]-	408.144621	215.9
[M+Na-2H]-	370.105436	175.5
[M]+	349.13022142	182.4
[M]-	349.13131858	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.138046

182.0

[M+Na]+

372.119988

181.0

[M-H]-

348.123494

177.8

[M+NH4]+

367.164593

191.8

[M+K]+

388.093928

180.8

[M+H-H2O]+

332.128030

174.3

[M+HCOO]-

394.128971

192.7

[M+CH3COO]-

408.144621

215.9

[M+Na-2H]-

370.105436

175.5

[M]+

349.13022142

182.4

[M]-

349.13131858

182.4

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

Chebi:233104

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe