CID 10569

Abietic acid

Structural Information

Molecular Formula
C20H30O2
SMILES
CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C
InChI
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
InChIKey
RSWGJHLUYNHPMX-ONCXSQPRSA-N
Compound name
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

249
References

100992
Patents

302.22458 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 175.8
[M+Na]+ 325.21380 185.9
[M+NH4]+ 320.25840 187.5
[M+K]+ 341.18774 175.3
[M-H]- 301.21730 178.2
[M+Na-2H]- 323.19925 180.2
[M]+ 302.22403 178.2
[M]- 302.22513 178.2
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