CID 6435712

Doretinel

Structural Information

Molecular Formula
C24H30O2
SMILES
C/C(=C\C1=CC=C(C=C1)CO)/C2=CC3=C(C=C2)C(CC(C3(C)C)O)(C)C
InChI
InChI=1S/C24H30O2/c1-16(12-17-6-8-18(15-25)9-7-17)19-10-11-20-21(13-19)24(4,5)22(26)14-23(20,2)3/h6-13,22,25-26H,14-15H2,1-5H3/b16-12+
InChIKey
AILNZJCWRAWPSD-FOWTUZBSSA-N
Compound name
7-[(E)-1-[4-(hydroxymethyl)phenyl]prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalen-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

197
Patents

350.22458 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.231856 186.9
[M+Na]+ 373.213798 194.3
[M-H]- 349.217304 191.8
[M+NH4]+ 368.258403 204.3
[M+K]+ 389.187738 188.1
[M+H-H2O]+ 333.221840 180.0
[M+HCOO]- 395.222781 201.2
[M+CH3COO]- 409.238431 214.0
[M+Na-2H]- 371.199246 187.5
[M]+ 350.22403142 185.8
[M]- 350.22512858 185.8
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