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

26
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 176.0
[M+Na]+ 339.19308 186.0
[M+NH4]+ 334.23768 186.7
[M+K]+ 355.16702 176.6
[M-H]- 315.19658 177.1
[M+Na-2H]- 337.17853 180.9
[M]+ 316.20331 178.0
[M]- 316.20441 178.0
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