PubChemLite - Chembl361428 (C21H23NO5S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)C2=CC=CC=C2)C3=CC=CS3)C(=O)O)C(=O)O

InChI

InChI=1S/C21H23NO5S/c1-13(2)11-21(20(26)27)12-15(19(24)25)17(16-9-6-10-28-16)22(21)18(23)14-7-4-3-5-8-14/h3-10,13,15,17H,11-12H2,1-2H3,(H,24,25)(H,26,27)/t15-,17+,21-/m0/s1

InChIKey

VQWPYIMGTZFQAI-XPIZARPCSA-N

Compound name

(2S,4S,5R)-1-benzoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic 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]+	402.13698	195.4
[M+Na]+	424.11892	199.9
[M-H]-	400.12242	201.6
[M+NH4]+	419.16352	209.1
[M+K]+	440.09286	196.6
[M+H-H2O]+	384.12696	189.9
[M+HCOO]-	446.12790	205.9
[M+CH3COO]-	460.14355	214.7
[M+Na-2H]-	422.10437	188.2
[M]+	401.12915	197.1
[M]-	401.13025	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.13698

195.4

[M+Na]+

424.11892

199.9

[M-H]-

400.12242

201.6

[M+NH4]+

419.16352

209.1

[M+K]+

440.09286

196.6

[M+H-H2O]+

384.12696

189.9

[M+HCOO]-

446.12790

205.9

[M+CH3COO]-

460.14355

214.7

[M+Na-2H]-

422.10437

188.2

[M]+

401.12915

197.1

[M]-

401.13025

197.1

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

Chembl361428

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe