PubChemLite - Firazorexton (C22H25F3N2O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)N1CC[C@@H]([C@@H]1CC2=C(C(=CC=C2)C3=CC(=CC(=C3)F)F)F)NS(=O)(=O)C)O

InChI

InChI=1S/C22H25F3N2O4S/c1-22(2,29)21(28)27-8-7-18(26-32(3,30)31)19(27)11-13-5-4-6-17(20(13)25)14-9-15(23)12-16(24)10-14/h4-6,9-10,12,18-19,26,29H,7-8,11H2,1-3H3/t18-,19-/m0/s1

InChIKey

VOSAWOSMGPKQEQ-OALUTQOASA-N

Compound name

N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide

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]+	471.15598	207.5
[M+Na]+	493.13792	214.3
[M-H]-	469.14142	211.1
[M+NH4]+	488.18252	215.7
[M+K]+	509.11186	208.3
[M+H-H2O]+	453.14596	197.5
[M+HCOO]-	515.14690	215.5
[M+CH3COO]-	529.16255	233.6
[M+Na-2H]-	491.12337	203.5
[M]+	470.14815	206.2
[M]-	470.14925	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.15598

207.5

[M+Na]+

493.13792

214.3

[M-H]-

469.14142

211.1

[M+NH4]+

488.18252

215.7

[M+K]+

509.11186

208.3

[M+H-H2O]+

453.14596

197.5

[M+HCOO]-

515.14690

215.5

[M+CH3COO]-

529.16255

233.6

[M+Na-2H]-

491.12337

203.5

[M]+

470.14815

206.2

[M]-

470.14925

206.2

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

Firazorexton

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe