Chembl3544696 (C19H26N2O7S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N[C@H](S1)[C@@H](C(=O)OCC(CO)O)NC(=O)CC2=CC=CC=C2)C(=O)O)C

InChI

InChI=1S/C19H26N2O7S/c1-19(2)15(17(25)26)21-16(29-19)14(18(27)28-10-12(23)9-22)20-13(24)8-11-6-4-3-5-7-11/h3-7,12,14-16,21-23H,8-10H2,1-2H3,(H,20,24)(H,25,26)/t12?,14-,15-,16+/m0/s1

InChIKey

SLRXOKASXANNMU-XLMXVRBTSA-N

Compound name

(2R,4S)-2-[(1R)-2-(2,3-dihydroxypropoxy)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic 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]+	427.153336	197.1
[M+Na]+	449.135278	197.3
[M-H]-	425.138784	195.7
[M+NH4]+	444.179883	205.7
[M+K]+	465.109218	195.1
[M+H-H2O]+	409.143320	191.2
[M+HCOO]-	471.144261	203.1
[M+CH3COO]-	485.159911	217.6
[M+Na-2H]-	447.120726	191.5
[M]+	426.14551142	196.8
[M]-	426.14660858	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.153336

197.1

[M+Na]+

449.135278

197.3

[M-H]-

425.138784

195.7

[M+NH4]+

444.179883

205.7

[M+K]+

465.109218

195.1

[M+H-H2O]+

409.143320

191.2

[M+HCOO]-

471.144261

203.1

[M+CH3COO]-

485.159911

217.6

[M+Na-2H]-

447.120726

191.5

[M]+

426.14551142

196.8

[M]-

426.14660858

196.8

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

Chembl3544696

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe