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 183.9
[M+Na]+ 385.17742 192.6
[M-H]- 361.18092 190.6
[M+NH4]+ 380.22202 201.3
[M+K]+ 401.15136 187.6
[M+H-H2O]+ 345.18546 177.3
[M+HCOO]- 407.18640 199.2
[M+CH3COO]- 421.20205 219.9
[M+Na-2H]- 383.16287 183.7
[M]+ 362.18765 184.6
[M]- 362.18875 184.6
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.