PubChemLite - Schembl6374271 (C30H32BrN3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)C2=CC(=C(C=C2)C(C)(C)C)Br)C3=NC=CS3)C4=NC5=CC=CC=C5O4)C(=O)O

InChI

InChI=1S/C30H32BrN3O4S/c1-17(2)15-30(28(36)37)16-19(25-33-22-8-6-7-9-23(22)38-25)24(26-32-12-13-39-26)34(30)27(35)18-10-11-20(21(31)14-18)29(3,4)5/h6-14,17,19,24H,15-16H2,1-5H3,(H,36,37)/t19-,24+,30-/m0/s1

InChIKey

OWKPKWSPOBOFDI-ULPUPHRNSA-N

Compound name

(2S,4S,5R)-4-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic 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]+	610.13698	231.5
[M+Na]+	632.11892	241.5
[M-H]-	608.12242	245.2
[M+NH4]+	627.16352	241.7
[M+K]+	648.09286	232.6
[M+H-H2O]+	592.12696	233.3
[M+HCOO]-	654.12790	238.9
[M+CH3COO]-	668.14355	240.8
[M+Na-2H]-	630.10437	226.0
[M]+	609.12915	256.7
[M]-	609.13025	256.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.13698

231.5

[M+Na]+

632.11892

241.5

[M-H]-

608.12242

245.2

[M+NH4]+

627.16352

241.7

[M+K]+

648.09286

232.6

[M+H-H2O]+

592.12696

233.3

[M+HCOO]-

654.12790

238.9

[M+CH3COO]-

668.14355

240.8

[M+Na-2H]-

630.10437

226.0

[M]+

609.12915

256.7

[M]-

609.13025

256.7

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

Schembl6374271

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe