CID 11694869

Dehydroabietinal

Structural Information

Molecular Formula
C20H28O
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C=O)C
InChI
InChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18-,19-,20+/m0/s1
InChIKey
YCLCHPWRGSDZKL-SLFFLAALSA-N
Compound name
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

35
Patents

284.21402 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.221296 170.0
[M+Na]+ 307.203238 176.1
[M-H]- 283.206744 174.3
[M+NH4]+ 302.247843 192.0
[M+K]+ 323.177178 171.6
[M+H-H2O]+ 267.211280 163.2
[M+HCOO]- 329.212221 183.9
[M+CH3COO]- 343.227871 205.6
[M+Na-2H]- 305.188686 173.1
[M]+ 284.21347142 167.1
[M]- 284.21456858 167.1
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