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

21
References

236
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

literature stripe

Patent stripe

patents stripe