PubChemLite - Chembl361429 (C21H22ClNO5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H22ClNO5S/c1-12(2)10-21(20(27)28)11-15(19(25)26)17(16-4-3-9-29-16)23(21)18(24)13-5-7-14(22)8-6-13/h3-9,12,15,17H,10-11H2,1-2H3,(H,25,26)(H,27,28)/t15-,17+,21-/m0/s1

InChIKey

ZFLUJTBCVBKSES-XPIZARPCSA-N

Compound name

(2S,4S,5R)-1-(4-chlorobenzoyl)-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]+	436.09801	199.6
[M+Na]+	458.07995	205.6
[M-H]-	434.08345	206.4
[M+NH4]+	453.12455	213.3
[M+K]+	474.05389	200.9
[M+H-H2O]+	418.08799	195.3
[M+HCOO]-	480.08893	205.8
[M+CH3COO]-	494.10458	219.5
[M+Na-2H]-	456.06540	191.8
[M]+	435.09018	203.9
[M]-	435.09128	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.09801

199.6

[M+Na]+

458.07995

205.6

[M-H]-

434.08345

206.4

[M+NH4]+

453.12455

213.3

[M+K]+

474.05389

200.9

[M+H-H2O]+

418.08799

195.3

[M+HCOO]-

480.08893

205.8

[M+CH3COO]-

494.10458

219.5

[M+Na-2H]-

456.06540

191.8

[M]+

435.09018

203.9

[M]-

435.09128

203.9

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

Chembl361429

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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