PubChemLite - Acyl pyrrolidine (C24H29N3O3S)

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#N)C(=O)O

InChI

InChI=1S/C24H29N3O3S/c1-15(2)12-24(22(29)30)13-17(14-25)19(20-26-10-11-31-20)27(24)21(28)16-6-8-18(9-7-16)23(3,4)5/h6-11,15,17,19H,12-13H2,1-5H3,(H,29,30)/t17-,19-,24+/m1/s1

InChIKey

HVHPUSJJNKGXHK-YJLYGGOZSA-N

Compound name

(2S,4S,5R)-1-(4-tert-butylbenzoyl)-4-cyano-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-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]+	440.20024	214.2
[M+Na]+	462.18218	222.0
[M-H]-	438.18568	219.0
[M+NH4]+	457.22678	224.9
[M+K]+	478.15612	216.1
[M+H-H2O]+	422.19022	200.8
[M+HCOO]-	484.19116	220.1
[M+CH3COO]-	498.20681	233.4
[M+Na-2H]-	460.16763	206.9
[M]+	439.19241	211.5
[M]-	439.19351	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.20024

214.2

[M+Na]+

462.18218

222.0

[M-H]-

438.18568

219.0

[M+NH4]+

457.22678

224.9

[M+K]+

478.15612

216.1

[M+H-H2O]+

422.19022

200.8

[M+HCOO]-

484.19116

220.1

[M+CH3COO]-

498.20681

233.4

[M+Na-2H]-

460.16763

206.9

[M]+

439.19241

211.5

[M]-

439.19351

211.5

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

Acyl pyrrolidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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