PubChemLite - 186537-85-9 (C28H37N3O5S)

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)NC(C)(C)C)(C)C)O

InChI

InChI=1S/C28H37N3O5S/c1-17-19(13-10-14-21(17)32)24(34)29-20(15-18-11-8-7-9-12-18)22(33)26(36)31-16-37-28(5,6)23(31)25(35)30-27(2,3)4/h7-14,20,22-23,32-33H,15-16H2,1-6H3,(H,29,34)(H,30,35)/t20-,22-,23+/m0/s1

InChIKey

CGFVYUGIPISJQG-ACIOBRDBSA-N

Compound name

(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-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]+	528.25268	225.2
[M+Na]+	550.23462	225.2
[M-H]-	526.23812	229.8
[M+NH4]+	545.27922	231.2
[M+K]+	566.20856	222.5
[M+H-H2O]+	510.24266	218.2
[M+HCOO]-	572.24360	231.7
[M+CH3COO]-	586.25925	246.6
[M+Na-2H]-	548.22007	219.6
[M]+	527.24485	225.9
[M]-	527.24595	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.25268

225.2

[M+Na]+

550.23462

225.2

[M-H]-

526.23812

229.8

[M+NH4]+

545.27922

231.2

[M+K]+

566.20856

222.5

[M+H-H2O]+

510.24266

218.2

[M+HCOO]-

572.24360

231.7

[M+CH3COO]-

586.25925

246.6

[M+Na-2H]-

548.22007

219.6

[M]+

527.24485

225.9

[M]-

527.24595

225.9

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

186537-85-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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