PubChemLite - Chembl302902 (C24H28N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H28N2O5S/c1-24(2,3)31-23(30)25-19(15-16-9-11-17(27)12-10-16)21(29)26-14-13-20(28)22(26)32-18-7-5-4-6-8-18/h4-12,19,22,27H,13-15H2,1-3H3,(H,25,30)/t19-,22-/m0/s1

InChIKey

SDVKJBGCPITDJN-UGKGYDQZSA-N

Compound name

tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]propan-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]+	457.17918	210.1
[M+Na]+	479.16112	212.5
[M-H]-	455.16462	216.5
[M+NH4]+	474.20572	218.1
[M+K]+	495.13506	208.7
[M+H-H2O]+	439.16916	201.8
[M+HCOO]-	501.17010	220.7
[M+CH3COO]-	515.18575	229.1
[M+Na-2H]-	477.14657	205.8
[M]+	456.17135	212.1
[M]-	456.17245	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.17918

210.1

[M+Na]+

479.16112

212.5

[M-H]-

455.16462

216.5

[M+NH4]+

474.20572

218.1

[M+K]+

495.13506

208.7

[M+H-H2O]+

439.16916

201.8

[M+HCOO]-

501.17010

220.7

[M+CH3COO]-

515.18575

229.1

[M+Na-2H]-

477.14657

205.8

[M]+

456.17135

212.1

[M]-

456.17245

212.1

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

Chembl302902

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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