PubChemLite - Schembl6368452 (C25H29BrN4O4S)

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=NC=NO4)C(=O)O

InChI

InChI=1S/C25H29BrN4O4S/c1-14(2)11-25(23(32)33)12-16(20-28-13-29-34-20)19(21-27-8-9-35-21)30(25)22(31)15-6-7-17(18(26)10-15)24(3,4)5/h6-10,13-14,16,19H,11-12H2,1-5H3,(H,32,33)/t16-,19+,25-/m0/s1

InChIKey

POHSNADMYGTQGJ-WEVXLUSXSA-N

Compound name

(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(1,2,4-oxadiazol-5-yl)-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]+	561.11658	213.0
[M+Na]+	583.09852	223.6
[M-H]-	559.10202	225.3
[M+NH4]+	578.14312	223.1
[M+K]+	599.07246	214.8
[M+H-H2O]+	543.10656	214.4
[M+HCOO]-	605.10750	221.4
[M+CH3COO]-	619.12315	238.5
[M+Na-2H]-	581.08397	208.3
[M]+	560.10875	237.9
[M]-	560.10985	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.11658

213.0

[M+Na]+

583.09852

223.6

[M-H]-

559.10202

225.3

[M+NH4]+

578.14312

223.1

[M+K]+

599.07246

214.8

[M+H-H2O]+

543.10656

214.4

[M+HCOO]-

605.10750

221.4

[M+CH3COO]-

619.12315

238.5

[M+Na-2H]-

581.08397

208.3

[M]+

560.10875

237.9

[M]-

560.10985

237.9

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

Schembl6368452

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe