PubChemLite - Chembl167993 (C24H35N3O6S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)CC(C)(C)C(=O)O)O

InChI

InChI=1S/C24H35N3O6S/c1-23(2,3)26-20(30)17-13-34-14-27(17)21(31)19(29)16(11-15-9-7-6-8-10-15)25-18(28)12-24(4,5)22(32)33/h6-10,16-17,19,29H,11-14H2,1-5H3,(H,25,28)(H,26,30)(H,32,33)/t16-,17-,19-/m0/s1

InChIKey

LIOROCVIJZMTRS-LNLFQRSKSA-N

Compound name

4-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-2,2-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]+	494.23195	215.8
[M+Na]+	516.21389	213.0
[M-H]-	492.21739	216.5
[M+NH4]+	511.25849	220.7
[M+K]+	532.18783	212.0
[M+H-H2O]+	476.22193	209.0
[M+HCOO]-	538.22287	220.4
[M+CH3COO]-	552.23852	238.0
[M+Na-2H]-	514.19934	210.7
[M]+	493.22412	215.4
[M]-	493.22522	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.23195

215.8

[M+Na]+

516.21389

213.0

[M-H]-

492.21739

216.5

[M+NH4]+

511.25849

220.7

[M+K]+

532.18783

212.0

[M+H-H2O]+

476.22193

209.0

[M+HCOO]-

538.22287

220.4

[M+CH3COO]-

552.23852

238.0

[M+Na-2H]-

514.19934

210.7

[M]+

493.22412

215.4

[M]-

493.22522

215.4

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

Chembl167993

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe