CID 15586718

Dehydroabietinol

Structural Information

Molecular Formula
C20H30O
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CO)C
InChI
InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18-,19-,20+/m0/s1
InChIKey
WSKGRAGZAQRSED-SLFFLAALSA-N
Compound name
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

11
References

236
Patents

286.22968 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.236956 172.2
[M+Na]+ 309.218898 177.7
[M-H]- 285.222404 175.1
[M+NH4]+ 304.263503 193.5
[M+K]+ 325.192838 172.9
[M+H-H2O]+ 269.226940 165.8
[M+HCOO]- 331.227881 184.3
[M+CH3COO]- 345.243531 203.9
[M+Na-2H]- 307.204346 174.8
[M]+ 286.22913142 168.2
[M]- 286.23022858 168.2
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