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
1
Annotation Hits

0
References

196
Patents

350.22458 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.23186 186.9
[M+Na]+ 373.21380 194.3
[M-H]- 349.21730 191.8
[M+NH4]+ 368.25840 204.3
[M+K]+ 389.18774 188.1
[M+H-H2O]+ 333.22184 180.0
[M+HCOO]- 395.22278 201.2
[M+CH3COO]- 409.23843 214.0
[M+Na-2H]- 371.19925 187.5
[M]+ 350.22403 185.8
[M]- 350.22513 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.