PubChemLite - Schembl14570102 (C32H37N3O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NCC4=CC=CC=C4OC)(C)C)O

InChI

InChI=1S/C32H37N3O6S/c1-20-23(14-10-15-25(20)36)29(38)34-24(17-21-11-6-5-7-12-21)27(37)31(40)35-19-42-32(2,3)28(35)30(39)33-18-22-13-8-9-16-26(22)41-4/h5-16,24,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t24-,27-,28+/m0/s1

InChIKey

KPHRUWTVKJRHHT-SAAIGDAKSA-N

Compound name

(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methoxyphenyl)methyl]-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]+	592.24758	239.0
[M+Na]+	614.22952	238.4
[M-H]-	590.23302	246.5
[M+NH4]+	609.27412	241.6
[M+K]+	630.20346	235.2
[M+H-H2O]+	574.23756	229.9
[M+HCOO]-	636.23850	247.2
[M+CH3COO]-	650.25415	258.1
[M+Na-2H]-	612.21497	232.4
[M]+	591.23975	240.7
[M]-	591.24085	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.24758

239.0

[M+Na]+

614.22952

238.4

[M-H]-

590.23302

246.5

[M+NH4]+

609.27412

241.6

[M+K]+

630.20346

235.2

[M+H-H2O]+

574.23756

229.9

[M+HCOO]-

636.23850

247.2

[M+CH3COO]-

650.25415

258.1

[M+Na-2H]-

612.21497

232.4

[M]+

591.23975

240.7

[M]-

591.24085

240.7

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

Schembl14570102

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe