PubChemLite - Chembl54312 (C28H37N3O5S)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC[C@H]3C(=O)NC(C)(C)C)O

InChI

InChI=1S/C28H37N3O5S/c1-5-10-19-20(13-9-14-23(19)32)25(34)29-21(15-18-11-7-6-8-12-18)24(33)27(36)31-17-37-16-22(31)26(35)30-28(2,3)4/h6-9,11-14,21-22,24,32-33H,5,10,15-17H2,1-4H3,(H,29,34)(H,30,35)/t21-,22-,24-/m0/s1

InChIKey

PECWBSURELSITO-FIXSFTCYSA-N

Compound name

(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-propylbenzoyl)amino]-4-phenylbutanoyl]-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]+	528.25268	226.8
[M+Na]+	550.23462	225.0
[M-H]-	526.23812	230.9
[M+NH4]+	545.27922	230.5
[M+K]+	566.20856	221.6
[M+H-H2O]+	510.24266	218.3
[M+HCOO]-	572.24360	233.4
[M+CH3COO]-	586.25925	245.7
[M+Na-2H]-	548.22007	219.9
[M]+	527.24485	226.4
[M]-	527.24595	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.25268

226.8

[M+Na]+

550.23462

225.0

[M-H]-

526.23812

230.9

[M+NH4]+

545.27922

230.5

[M+K]+

566.20856

221.6

[M+H-H2O]+

510.24266

218.3

[M+HCOO]-

572.24360

233.4

[M+CH3COO]-

586.25925

245.7

[M+Na-2H]-

548.22007

219.9

[M]+

527.24485

226.4

[M]-

527.24595

226.4

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

Chembl54312

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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