CID 9862248

Sobetirome

Structural Information

Molecular Formula
C20H24O4
SMILES
CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)C(C)C)C)OCC(=O)O
InChI
InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
InChIKey
QNAZTOHXCZPOSA-UHFFFAOYSA-N
Compound name
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

117
References

1380
Patents

328.16745 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.17473 179.4
[M+Na]+ 351.15667 192.3
[M+NH4]+ 346.20127 185.5
[M+K]+ 367.13061 186.5
[M-H]- 327.16017 181.9
[M+Na-2H]- 349.14212 184.6
[M]+ 328.16690 181.9
[M]- 328.16800 181.9
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