PubChemLite - Chembl409007 (C33H39ClN4O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=C(C=C3)OC)NC(=O)C4=C(C(=CC=C4)N)Cl)O)(C)C

InChI

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

InChIKey

KRNYNRYZARNPTH-PIZZNKLWSA-N

Compound name

(4R)-3-[(2S,3S)-3-[(3-amino-2-chlorobenzoyl)amino]-2-hydroxy-4-(4-methoxyphenyl)butanoyl]-N-[(2,6-dimethylphenyl)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]+	639.24028	249.0
[M+Na]+	661.22222	250.1
[M-H]-	637.22572	257.9
[M+NH4]+	656.26682	251.6
[M+K]+	677.19616	245.7
[M+H-H2O]+	621.23026	240.9
[M+HCOO]-	683.23120	254.3
[M+CH3COO]-	697.24685	271.4
[M+Na-2H]-	659.20767	240.7
[M]+	638.23245	253.5
[M]-	638.23355	253.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.24028

249.0

[M+Na]+

661.22222

250.1

[M-H]-

637.22572

257.9

[M+NH4]+

656.26682

251.6

[M+K]+

677.19616

245.7

[M+H-H2O]+

621.23026

240.9

[M+HCOO]-

683.23120

254.3

[M+CH3COO]-

697.24685

271.4

[M+Na-2H]-

659.20767

240.7

[M]+

638.23245

253.5

[M]-

638.23355

253.5

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

Chembl409007

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe