PubChemLite - Fonadelpar (C25H23F3N2O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1OCC(=O)O)ON=C2CCC3=C(N=C(S3)C4=CC=C(C=C4)C(F)(F)F)C(C)C

InChI

InChI=1S/C25H23F3N2O4S/c1-13(2)23-21(35-24(29-23)15-4-6-16(7-5-15)25(26,27)28)9-8-18-17-10-14(3)19(33-12-22(31)32)11-20(17)34-30-18/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,31,32)

InChIKey

WWKYLBGQYALEDL-UHFFFAOYSA-N

Compound name

2-[[5-methyl-3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]acetic 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]+	505.14034	218.7
[M+Na]+	527.12228	228.6
[M-H]-	503.12578	224.3
[M+NH4]+	522.16688	226.5
[M+K]+	543.09622	223.6
[M+H-H2O]+	487.13032	209.2
[M+HCOO]-	549.13126	228.0
[M+CH3COO]-	563.14691	238.0
[M+Na-2H]-	525.10773	213.3
[M]+	504.13251	225.9
[M]-	504.13361	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.14034

218.7

[M+Na]+

527.12228

228.6

[M-H]-

503.12578

224.3

[M+NH4]+

522.16688

226.5

[M+K]+

543.09622

223.6

[M+H-H2O]+

487.13032

209.2

[M+HCOO]-

549.13126

228.0

[M+CH3COO]-

563.14691

238.0

[M+Na-2H]-

525.10773

213.3

[M]+

504.13251

225.9

[M]-

504.13361

225.9

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

Fonadelpar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe