PubChemLite - Bdbm715 (C29H39N3O5S)

Structural Information

Molecular Formula

SMILES

CCC1=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)(C)C)O

InChI

InChI=1S/C29H39N3O5S/c1-7-19-20(14-11-15-22(19)33)25(35)30-21(16-18-12-9-8-10-13-18)23(34)27(37)32-17-38-29(5,6)24(32)26(36)31-28(2,3)4/h8-15,21,23-24,33-34H,7,16-17H2,1-6H3,(H,30,35)(H,31,36)/t21-,23-,24+/m0/s1

InChIKey

POTILZIEQCOPAG-OEMFJLHTSA-N

Compound name

(4R)-N-tert-butyl-3-[(2S,3S)-3-[(2-ethyl-3-hydroxybenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-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]+	542.26833	229.2
[M+Na]+	564.25027	228.7
[M-H]-	540.25377	233.5
[M+NH4]+	559.29487	234.6
[M+K]+	580.22421	225.8
[M+H-H2O]+	524.25831	222.1
[M+HCOO]-	586.25925	235.4
[M+CH3COO]-	600.27490	249.5
[M+Na-2H]-	562.23572	223.2
[M]+	541.26050	230.2
[M]-	541.26160	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.26833

229.2

[M+Na]+

564.25027

228.7

[M-H]-

540.25377

233.5

[M+NH4]+

559.29487

234.6

[M+K]+

580.22421

225.8

[M+H-H2O]+

524.25831

222.1

[M+HCOO]-

586.25925

235.4

[M+CH3COO]-

600.27490

249.5

[M+Na-2H]-

562.23572

223.2

[M]+

541.26050

230.2

[M]-

541.26160

230.2

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

Bdbm715

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe