CID 9864881

Elafibranor

Structural Information

Molecular Formula
C22H24O4S
SMILES
CC1=CC(=CC(=C1OC(C)(C)C(=O)O)C)/C=C/C(=O)C2=CC=C(C=C2)SC
InChI
InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+
InChIKey
AFLFKFHDSCQHOL-IZZDOVSWSA-N
Compound name
2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

105
References

4453
Patents

384.13953 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.14681 190.9
[M+Na]+ 407.12875 197.2
[M-H]- 383.13225 196.2
[M+NH4]+ 402.17335 202.5
[M+K]+ 423.10269 192.1
[M+H-H2O]+ 367.13679 183.4
[M+HCOO]- 429.13773 203.6
[M+CH3COO]- 443.15338 219.0
[M+Na-2H]- 405.11420 188.1
[M]+ 384.13898 196.5
[M]- 384.14008 196.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe