PubChemLite - Chembl272025 (C33H39ClN4O5S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C[C@@H]([C@@H](C(=O)N2CSC([C@H]2C(=O)NCC3=CC=CC=C3C)(C)C)O)NC(=O)C4=C(C(=CC=C4)N)Cl

InChI

InChI=1S/C33H39ClN4O5S/c1-5-43-23-15-13-21(14-16-23)17-26(37-30(40)24-11-8-12-25(35)27(24)34)28(39)32(42)38-19-44-33(3,4)29(38)31(41)36-18-22-10-7-6-9-20(22)2/h6-16,26,28-29,39H,5,17-19,35H2,1-4H3,(H,36,41)(H,37,40)/t26-,28-,29+/m0/s1

InChIKey

SKGSAIPZQWUHHJ-PIZZNKLWSA-N

Compound name

(4R)-3-[(2S,3S)-3-[(3-amino-2-chlorobenzoyl)amino]-4-(4-ethoxyphenyl)-2-hydroxybutanoyl]-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]+	639.24028	248.6
[M+Na]+	661.22222	248.9
[M-H]-	637.22572	257.1
[M+NH4]+	656.26682	250.9
[M+K]+	677.19616	244.4
[M+H-H2O]+	621.23026	240.1
[M+HCOO]-	683.23120	253.9
[M+CH3COO]-	697.24685	269.9
[M+Na-2H]-	659.20767	240.9
[M]+	638.23245	252.6
[M]-	638.23355	252.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.24028

248.6

[M+Na]+

661.22222

248.9

[M-H]-

637.22572

257.1

[M+NH4]+

656.26682

250.9

[M+K]+

677.19616

244.4

[M+H-H2O]+

621.23026

240.1

[M+HCOO]-

683.23120

253.9

[M+CH3COO]-

697.24685

269.9

[M+Na-2H]-

659.20767

240.9

[M]+

638.23245

252.6

[M]-

638.23355

252.6

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

Chembl272025

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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