Chembl321096 (C19H27N3O4S)

Structural Information

Molecular Formula

SMILES

CCNC(=O)[C@H]1C(S[C@@H](N1)[C@@H](C(=O)OC)NC(=O)CC2=CC=CC=C2)(C)C

InChI

InChI=1S/C19H27N3O4S/c1-5-20-16(24)15-19(2,3)27-17(22-15)14(18(25)26-4)21-13(23)11-12-9-7-6-8-10-12/h6-10,14-15,17,22H,5,11H2,1-4H3,(H,20,24)(H,21,23)/t14-,15-,17+/m0/s1

InChIKey

JHFOAZUXVZONIT-YQQAZPJKSA-N

Compound name

methyl (2R)-2-[(2R,4S)-4-(ethylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetate

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]+	394.179516	193.4
[M+Na]+	416.161458	195.4
[M-H]-	392.164964	196.3
[M+NH4]+	411.206063	205.7
[M+K]+	432.135398	192.5
[M+H-H2O]+	376.169500	186.4
[M+HCOO]-	438.170441	205.3
[M+CH3COO]-	452.186091	220.8
[M+Na-2H]-	414.146906	189.5
[M]+	393.17169142	193.9
[M]-	393.17278858	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.179516

193.4

[M+Na]+

416.161458

195.4

[M-H]-

392.164964

196.3

[M+NH4]+

411.206063

205.7

[M+K]+

432.135398

192.5

[M+H-H2O]+

376.169500

186.4

[M+HCOO]-

438.170441

205.3

[M+CH3COO]-

452.186091

220.8

[M+Na-2H]-

414.146906

189.5

[M]+

393.17169142

193.9

[M]-

393.17278858

193.9

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

Chembl321096

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe