CID 14487943

15-hydroxydehydroabietic acid

Structural Information

Molecular Formula
C20H28O3
SMILES
C[C@]12CCC[C@@]([C@@H]1CCC3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O
InChI
InChI=1S/C20H28O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,21,22)/t16-,19-,20-/m1/s1
InChIKey
ILQLITDRYFHAGM-NSISKUIASA-N
Compound name
(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

30
Patents

316.20386 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 177.6
[M+Na]+ 339.19308 183.2
[M-H]- 315.19658 179.3
[M+NH4]+ 334.23768 196.9
[M+K]+ 355.16702 179.0
[M+H-H2O]+ 299.20112 172.4
[M+HCOO]- 361.20206 187.2
[M+CH3COO]- 375.21771 205.5
[M+Na-2H]- 337.17853 181.6
[M]+ 316.20331 174.0
[M]- 316.20441 174.0
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.