PubChemLite - Chembl167826 (C30H39N3O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C(C)C(C)C(=O)O)O)(C)C

InChI

InChI=1S/C30H39N3O6S/c1-18-11-9-10-14-22(18)16-31-27(36)25-30(4,5)40-17-33(25)28(37)24(34)23(15-21-12-7-6-8-13-21)32-26(35)19(2)20(3)29(38)39/h6-14,19-20,23-25,34H,15-17H2,1-5H3,(H,31,36)(H,32,35)(H,38,39)/t19?,20?,23-,24-,25+/m0/s1

InChIKey

BXHRMSBTPLAJCU-PZDSIAHKSA-N

Compound name

4-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid

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]+	570.26328	234.3
[M+Na]+	592.24522	231.2
[M-H]-	568.24872	238.0
[M+NH4]+	587.28982	237.7
[M+K]+	608.21916	229.8
[M+H-H2O]+	552.25326	227.0
[M+HCOO]-	614.25420	239.1
[M+CH3COO]-	628.26985	255.4
[M+Na-2H]-	590.23067	224.8
[M]+	569.25545	234.9
[M]-	569.25655	234.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.26328

234.3

[M+Na]+

592.24522

231.2

[M-H]-

568.24872

238.0

[M+NH4]+

587.28982

237.7

[M+K]+

608.21916

229.8

[M+H-H2O]+

552.25326

227.0

[M+HCOO]-

614.25420

239.1

[M+CH3COO]-

628.26985

255.4

[M+Na-2H]-

590.23067

224.8

[M]+

569.25545

234.9

[M]-

569.25655

234.9

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

Chembl167826

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe