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]+ 317.211136 177.6
[M+Na]+ 339.193078 183.2
[M-H]- 315.196584 179.3
[M+NH4]+ 334.237683 196.9
[M+K]+ 355.167018 179.0
[M+H-H2O]+ 299.201120 172.4
[M+HCOO]- 361.202061 187.2
[M+CH3COO]- 375.217711 205.5
[M+Na-2H]- 337.178526 181.6
[M]+ 316.20331142 174.0
[M]- 316.20440858 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

literature stripe

Patent stripe

patents stripe