PubChemLite - Chembl63717 (C24H28N2O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC(=O)[C@@H]2SC3=CC=CC=C3

InChI

InChI=1S/C24H28N2O4S/c1-24(2,3)30-23(29)25-19(16-17-10-6-4-7-11-17)21(28)26-15-14-20(27)22(26)31-18-12-8-5-9-13-18/h4-13,19,22H,14-16H2,1-3H3,(H,25,29)/t19-,22-/m0/s1

InChIKey

JHHZKKVMHFMOCZ-UGKGYDQZSA-N

Compound name

tert-butyl N-[(2S)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]-3-phenylpropan-2-yl]carbamate

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]+	441.18425	208.1
[M+Na]+	463.16619	210.5
[M-H]-	439.16969	215.5
[M+NH4]+	458.21079	217.3
[M+K]+	479.14013	206.6
[M+H-H2O]+	423.17423	199.2
[M+HCOO]-	485.17517	220.0
[M+CH3COO]-	499.19082	227.8
[M+Na-2H]-	461.15164	204.3
[M]+	440.17642	210.0
[M]-	440.17752	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.18425

208.1

[M+Na]+

463.16619

210.5

[M-H]-

439.16969

215.5

[M+NH4]+

458.21079

217.3

[M+K]+

479.14013

206.6

[M+H-H2O]+

423.17423

199.2

[M+HCOO]-

485.17517

220.0

[M+CH3COO]-

499.19082

227.8

[M+Na-2H]-

461.15164

204.3

[M]+

440.17642

210.0

[M]-

440.17752

210.0

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

Chembl63717

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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