PubChemLite - Oveporexton (C23H25F5N2O4S)

Structural Information

Molecular Formula

SMILES

CCS(=O)(=O)N[C@@H]1[C@@H](N(CC1(F)F)C(=O)C(C)(C)O)CC2=C(C(=CC=C2)C3=CC(=CC(=C3)F)F)F

InChI

InChI=1S/C23H25F5N2O4S/c1-4-35(33,34)29-20-18(30(12-23(20,27)28)21(31)22(2,3)32)10-13-6-5-7-17(19(13)26)14-8-15(24)11-16(25)9-14/h5-9,11,18,20,29,32H,4,10,12H2,1-3H3/t18-,20+/m0/s1

InChIKey

KVMGAIOTUIGROS-AZUAARDMSA-N

Compound name

N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide

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]+	521.15278	214.6
[M+Na]+	543.13472	222.7
[M-H]-	519.13822	215.7
[M+NH4]+	538.17932	222.9
[M+K]+	559.10866	216.3
[M+H-H2O]+	503.14276	203.8
[M+HCOO]-	565.14370	220.1
[M+CH3COO]-	579.15935	242.5
[M+Na-2H]-	541.12017	210.5
[M]+	520.14495	212.3
[M]-	520.14605	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.15278

214.6

[M+Na]+

543.13472

222.7

[M-H]-

519.13822

215.7

[M+NH4]+

538.17932

222.9

[M+K]+

559.10866

216.3

[M+H-H2O]+

503.14276

203.8

[M+HCOO]-

565.14370

220.1

[M+CH3COO]-

579.15935

242.5

[M+Na-2H]-

541.12017

210.5

[M]+

520.14495

212.3

[M]-

520.14605

212.3

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

Oveporexton

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe