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

38
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 174.2
[M+Na]+ 337.17742 180.7
[M-H]- 313.18092 177.5
[M+NH4]+ 332.22202 194.3
[M+K]+ 353.15136 176.7
[M+H-H2O]+ 297.18546 168.5
[M+HCOO]- 359.18640 186.0
[M+CH3COO]- 373.20205 208.8
[M+Na-2H]- 335.16287 175.8
[M]+ 314.18765 171.8
[M]- 314.18875 171.8
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.