CID 29212

7-oxodehydroabietic acid

Structural Information

Molecular Formula
C20H26O3
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2=O)(C)C(=O)O)C
InChI
InChI=1S/C20H26O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23)/t17-,19-,20-/m1/s1
InChIKey
MSWJSDLNPCSSNW-MISYRCLQSA-N
Compound name
(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

56
Patents

314.1882 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 175.5
[M+Na]+ 337.17742 186.5
[M+NH4]+ 332.22202 186.4
[M+K]+ 353.15136 176.4
[M-H]- 313.18092 177.4
[M+Na-2H]- 335.16287 180.2
[M]+ 314.18765 177.8
[M]- 314.18875 177.8
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