PubChemLite - Chembl301525 (C26H33N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C(=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/C26H33N3O4S/c1-17-10-8-9-13-19(17)23(31)27-20(14-18-11-6-5-7-12-18)22(30)25(33)29-16-34-15-21(29)24(32)28-26(2,3)4/h5-13,20-22,30H,14-16H2,1-4H3,(H,27,31)(H,28,32)/t20-,21-,22-/m0/s1

InChIKey

UYVPMYGVINZDOW-FKBYEOEOSA-N

Compound name

(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2-methylbenzoyl)amino]-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]+	484.22646	216.8
[M+Na]+	506.20840	216.0
[M-H]-	482.21190	222.4
[M+NH4]+	501.25300	222.9
[M+K]+	522.18234	212.6
[M+H-H2O]+	466.21644	208.2
[M+HCOO]-	528.21738	225.5
[M+CH3COO]-	542.23303	238.5
[M+Na-2H]-	504.19385	211.2
[M]+	483.21863	215.8
[M]-	483.21973	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.22646

216.8

[M+Na]+

506.20840

216.0

[M-H]-

482.21190

222.4

[M+NH4]+

501.25300

222.9

[M+K]+

522.18234

212.6

[M+H-H2O]+

466.21644

208.2

[M+HCOO]-

528.21738

225.5

[M+CH3COO]-

542.23303

238.5

[M+Na-2H]-

504.19385

211.2

[M]+

483.21863

215.8

[M]-

483.21973

215.8

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

Chembl301525

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe