PubChemLite - Chembl51258 (C27H35N3O5S)

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)O

InChI

InChI=1S/C27H35N3O5S/c1-5-18-19(12-9-13-22(18)31)24(33)28-20(14-17-10-7-6-8-11-17)23(32)26(35)30-16-36-15-21(30)25(34)29-27(2,3)4/h6-13,20-21,23,31-32H,5,14-16H2,1-4H3,(H,28,33)(H,29,34)/t20-,21-,23-/m0/s1

InChIKey

ZHYBRFRKLLDIDG-FUDKSRODSA-N

Compound name

(4R)-N-tert-butyl-3-[(2S,3S)-3-[(2-ethyl-3-hydroxybenzoyl)amino]-2-hydroxy-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]+	514.23702	222.7
[M+Na]+	536.21896	221.4
[M-H]-	512.22246	227.1
[M+NH4]+	531.26356	227.0
[M+K]+	552.19290	218.2
[M+H-H2O]+	496.22700	214.4
[M+HCOO]-	558.22794	229.7
[M+CH3COO]-	572.24359	242.9
[M+Na-2H]-	534.20441	216.3
[M]+	513.22919	222.1
[M]-	513.23029	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.23702

222.7

[M+Na]+

536.21896

221.4

[M-H]-

512.22246

227.1

[M+NH4]+

531.26356

227.0

[M+K]+

552.19290

218.2

[M+H-H2O]+

496.22700

214.4

[M+HCOO]-

558.22794

229.7

[M+CH3COO]-

572.24359

242.9

[M+Na-2H]-

534.20441

216.3

[M]+

513.22919

222.1

[M]-

513.23029

222.1

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

Chembl51258

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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