CID 82146

Bexarotene

Structural Information

Molecular Formula
C24H28O2
SMILES
CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C
InChI
InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
InChIKey
NAVMQTYZDKMPEU-UHFFFAOYSA-N
Compound name
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

840
References

57842
Patents

348.20892 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.216196 183.5
[M+Na]+ 371.198138 191.2
[M-H]- 347.201644 189.8
[M+NH4]+ 366.242743 201.4
[M+K]+ 387.172078 185.9
[M+H-H2O]+ 331.206180 176.7
[M+HCOO]- 393.207121 198.5
[M+CH3COO]- 407.222771 217.1
[M+Na-2H]- 369.183586 183.6
[M]+ 348.20837142 183.0
[M]- 348.20946858 183.0
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