CID 10018533

12-hydroxy-7-oxo-8,11,13-abietatrien-18-al

Structural Information

Molecular Formula
C20H26O3
SMILES
CC(C)C1=C(C=C2C(=C1)C(=O)CC3C2(CCCC3(C)C=O)C)O
InChI
InChI=1S/C20H26O3/c1-12(2)13-8-14-15(9-16(13)22)20(4)7-5-6-19(3,11-21)18(20)10-17(14)23/h8-9,11-12,18,22H,5-7,10H2,1-4H3
InChIKey
WWTJTTLCNJCBCJ-UHFFFAOYSA-N
Compound name
6-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

314.1882 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 175.3
[M+Na]+ 337.17742 187.0
[M+NH4]+ 332.22202 186.3
[M+K]+ 353.15136 176.3
[M-H]- 313.18092 177.5
[M+Na-2H]- 335.16287 180.2
[M]+ 314.18765 177.9
[M]- 314.18875 177.9
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