PubChemLite - Chembl300225 (C25H31N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)O

InChI

InChI=1S/C25H31N3O4S/c1-25(2,3)27-23(31)20-15-33-16-28(20)24(32)21(29)19(14-17-10-6-4-7-11-17)26-22(30)18-12-8-5-9-13-18/h4-13,19-21,29H,14-16H2,1-3H3,(H,26,30)(H,27,31)/t19-,20-,21-/m0/s1

InChIKey

KZHAXWIAOHXNCH-ACRUOGEOSA-N

Compound name

(4R)-3-[(2S,3S)-3-benzamido-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide

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]+	470.21080	212.5
[M+Na]+	492.19274	211.4
[M-H]-	468.19624	218.0
[M+NH4]+	487.23734	218.9
[M+K]+	508.16668	208.1
[M+H-H2O]+	452.20078	203.8
[M+HCOO]-	514.20172	221.6
[M+CH3COO]-	528.21737	234.3
[M+Na-2H]-	490.17819	208.0
[M]+	469.20297	210.8
[M]-	469.20407	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.21080

212.5

[M+Na]+

492.19274

211.4

[M-H]-

468.19624

218.0

[M+NH4]+

487.23734

218.9

[M+K]+

508.16668

208.1

[M+H-H2O]+

452.20078

203.8

[M+HCOO]-

514.20172

221.6

[M+CH3COO]-

528.21737

234.3

[M+Na-2H]-

490.17819

208.0

[M]+

469.20297

210.8

[M]-

469.20407

210.8

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

Chembl300225

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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