PubChemLite - Schembl6368559 (C31H33FN4O4S)

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)C3=NC=CS3)C4=NC(=NO4)C5=CC=C(C=C5)F)C(=O)O

InChI

InChI=1S/C31H33FN4O4S/c1-18(2)16-31(29(38)39)17-23(26-34-25(35-40-26)19-8-12-22(32)13-9-19)24(27-33-14-15-41-27)36(31)28(37)20-6-10-21(11-7-20)30(3,4)5/h6-15,18,23-24H,16-17H2,1-5H3,(H,38,39)/t23-,24+,31-/m0/s1

InChIKey

IVNREHAAQGOKLL-JLELKNTQSA-N

Compound name

(2S,4S,5R)-1-(4-tert-butylbenzoyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-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]+	577.22792	232.7
[M+Na]+	599.20986	239.7
[M-H]-	575.21336	244.4
[M+NH4]+	594.25446	237.1
[M+K]+	615.18380	236.1
[M+H-H2O]+	559.21790	224.7
[M+HCOO]-	621.21884	240.3
[M+CH3COO]-	635.23449	239.4
[M+Na-2H]-	597.19531	223.5
[M]+	576.22009	238.5
[M]-	576.22119	238.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.22792

232.7

[M+Na]+

599.20986

239.7

[M-H]-

575.21336

244.4

[M+NH4]+

594.25446

237.1

[M+K]+

615.18380

236.1

[M+H-H2O]+

559.21790

224.7

[M+HCOO]-

621.21884

240.3

[M+CH3COO]-

635.23449

239.4

[M+Na-2H]-

597.19531

223.5

[M]+

576.22009

238.5

[M]-

576.22119

238.5

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

Schembl6368559

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe