CID 9864378

Adarotene

Structural Information

Molecular Formula
C25H26O3
SMILES
C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=CC=C(C=C5)/C=C/C(=O)O)O
InChI
InChI=1S/C25H26O3/c26-23-7-6-21(20-4-1-16(2-5-20)3-8-24(27)28)12-22(23)25-13-17-9-18(14-25)11-19(10-17)15-25/h1-8,12,17-19,26H,9-11,13-15H2,(H,27,28)/b8-3+
InChIKey
QAWBIEIZDDIEMW-FPYGCLRLSA-N
Compound name
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

240
Patents

374.1882 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.19548 188.3
[M+Na]+ 397.17742 189.0
[M-H]- 373.18092 186.7
[M+NH4]+ 392.22202 205.2
[M+K]+ 413.15136 182.5
[M+H-H2O]+ 357.18546 178.4
[M+HCOO]- 419.18640 190.6
[M+CH3COO]- 433.20205 193.3
[M+Na-2H]- 395.16287 194.0
[M]+ 374.18765 186.5
[M]- 374.18875 186.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.