PubChemLite - (2s,4s,5r)-1-(4-tert-butylbenzoyl)-2-isobutyl-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid (C24H30N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H30N2O5S/c1-14(2)12-24(22(30)31)13-17(21(28)29)18(19-25-10-11-32-19)26(24)20(27)15-6-8-16(9-7-15)23(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,28,29)(H,30,31)/t17-,18+,24-/m0/s1

InChIKey

SWYJAQWTBADJTB-RHGYRFJNSA-N

Compound name

(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-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]+	459.19481	208.5
[M+Na]+	481.17675	212.6
[M-H]-	457.18025	213.6
[M+NH4]+	476.22135	219.0
[M+K]+	497.15069	209.8
[M+H-H2O]+	441.18479	203.2
[M+HCOO]-	503.18573	215.4
[M+CH3COO]-	517.20138	227.1
[M+Na-2H]-	479.16220	201.3
[M]+	458.18698	211.6
[M]-	458.18808	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.19481

208.5

[M+Na]+

481.17675

212.6

[M-H]-

457.18025

213.6

[M+NH4]+

476.22135

219.0

[M+K]+

497.15069

209.8

[M+H-H2O]+

441.18479

203.2

[M+HCOO]-

503.18573

215.4

[M+CH3COO]-

517.20138

227.1

[M+Na-2H]-

479.16220

201.3

[M]+

458.18698

211.6

[M]-

458.18808

211.6

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

(2s,4s,5r)-1-(4-tert-butylbenzoyl)-2-isobutyl-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe