CID 101142042

6-oxo-bexarotene

Structural Information

Molecular Formula
C24H26O3
SMILES
CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CC(=O)C2(C)C)(C)C
InChI
InChI=1S/C24H26O3/c1-14-11-20-19(23(3,4)13-21(25)24(20,5)6)12-18(14)15(2)16-7-9-17(10-8-16)22(26)27/h7-12H,2,13H2,1,3-6H3,(H,26,27)
InChIKey
ZODXGLWZRPTBIM-UHFFFAOYSA-N
Compound name
4-[1-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.1882 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.19548 186.6
[M+Na]+ 385.17742 200.5
[M+NH4]+ 380.22202 196.6
[M+K]+ 401.15136 189.5
[M-H]- 361.18092 190.4
[M+Na-2H]- 383.16287 194.5
[M]+ 362.18765 190.1
[M]- 362.18875 190.1
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

No patent data available for this compound.