PubChemLite - Je-1520 (C33H39N3O5S)

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)NCC4=CC=CC=C4C)(C)C)O

InChI

InChI=1S/C33H39N3O5S/c1-5-24-25(16-11-17-27(24)37)30(39)35-26(18-22-13-7-6-8-14-22)28(38)32(41)36-20-42-33(3,4)29(36)31(40)34-19-23-15-10-9-12-21(23)2/h6-17,26,28-29,37-38H,5,18-20H2,1-4H3,(H,34,40)(H,35,39)/t26-,28-,29+/m0/s1

InChIKey

POIJPWBGRRKOEC-PIZZNKLWSA-N

Compound name

(4R)-3-[(2S,3S)-3-[(2-ethyl-3-hydroxybenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-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]+	590.26833	240.7
[M+Na]+	612.25027	240.0
[M-H]-	588.25377	248.0
[M+NH4]+	607.29487	243.5
[M+K]+	628.22421	235.7
[M+H-H2O]+	572.25831	231.5
[M+HCOO]-	634.25925	248.3
[M+CH3COO]-	648.27490	258.6
[M+Na-2H]-	610.23572	233.1
[M]+	589.26050	241.3
[M]-	589.26160	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.26833

240.7

[M+Na]+

612.25027

240.0

[M-H]-

588.25377

248.0

[M+NH4]+

607.29487

243.5

[M+K]+

628.22421

235.7

[M+H-H2O]+

572.25831

231.5

[M+HCOO]-

634.25925

248.3

[M+CH3COO]-

648.27490

258.6

[M+Na-2H]-

610.23572

233.1

[M]+

589.26050

241.3

[M]-

589.26160

241.3

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

Je-1520

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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