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]+ 363.195476 183.9
[M+Na]+ 385.177418 192.6
[M-H]- 361.180924 190.6
[M+NH4]+ 380.222023 201.3
[M+K]+ 401.151358 187.6
[M+H-H2O]+ 345.185460 177.3
[M+HCOO]- 407.186401 199.2
[M+CH3COO]- 421.202051 219.9
[M+Na-2H]- 383.162866 183.7
[M]+ 362.18765142 184.6
[M]- 362.18874858 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.