PubChemLite - Chembl445105 (C31H34N2O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N3CCC(=O)[C@@H]3SC4=CC=CC=C4

InChI

InChI=1S/C31H34N2O5S/c1-31(2,3)38-30(36)32-26(20-22-14-16-24(17-15-22)37-21-23-10-6-4-7-11-23)28(35)33-19-18-27(34)29(33)39-25-12-8-5-9-13-25/h4-17,26,29H,18-21H2,1-3H3,(H,32,36)/t26-,29-/m0/s1

InChIKey

LJTUEPAYANVFLM-WNJJXGMVSA-N

Compound name

tert-butyl N-[(2S)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]-3-(4-phenylmethoxyphenyl)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]+	547.22618	234.0
[M+Na]+	569.20812	234.8
[M-H]-	545.21162	244.0
[M+NH4]+	564.25272	238.2
[M+K]+	585.18206	230.4
[M+H-H2O]+	529.21616	223.5
[M+HCOO]-	591.21710	244.9
[M+CH3COO]-	605.23275	247.5
[M+Na-2H]-	567.19357	229.2
[M]+	546.21835	237.1
[M]-	546.21945	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.22618

234.0

[M+Na]+

569.20812

234.8

[M-H]-

545.21162

244.0

[M+NH4]+

564.25272

238.2

[M+K]+

585.18206

230.4

[M+H-H2O]+

529.21616

223.5

[M+HCOO]-

591.21710

244.9

[M+CH3COO]-

605.23275

247.5

[M+Na-2H]-

567.19357

229.2

[M]+

546.21835

237.1

[M]-

546.21945

237.1

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

Chembl445105

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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