PubChemLite - Chembl181158 (C20H22N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H22N2O5S/c1-12(2)10-20(19(26)27)11-14(18(24)25)16(15-4-3-9-28-15)22(20)17(23)13-5-7-21-8-6-13/h3-9,12,14,16H,10-11H2,1-2H3,(H,24,25)(H,26,27)/t14-,16+,20-/m0/s1

InChIKey

IMBIJFNELVZZSM-NBQZKYEYSA-N

Compound name

(2S,4S,5R)-2-(2-methylpropyl)-1-(pyridine-4-carbonyl)-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]+	403.13222	193.6
[M+Na]+	425.11416	198.5
[M-H]-	401.11766	198.8
[M+NH4]+	420.15876	206.0
[M+K]+	441.08810	195.4
[M+H-H2O]+	385.12220	187.5
[M+HCOO]-	447.12314	203.3
[M+CH3COO]-	461.13879	214.5
[M+Na-2H]-	423.09961	186.9
[M]+	402.12439	195.4
[M]-	402.12549	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.13222

193.6

[M+Na]+

425.11416

198.5

[M-H]-

401.11766

198.8

[M+NH4]+

420.15876

206.0

[M+K]+

441.08810

195.4

[M+H-H2O]+

385.12220

187.5

[M+HCOO]-

447.12314

203.3

[M+CH3COO]-

461.13879

214.5

[M+Na-2H]-

423.09961

186.9

[M]+

402.12439

195.4

[M]-

402.12549

195.4

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

Chembl181158

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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