CID 14262763

19-trachylobanoic acid

Structural Information

Molecular Formula
C20H30O2
SMILES
CC12CCCC(C1CCC34C2CC5C(C3)C5(C4)C)(C)C(=O)O
InChI
InChI=1S/C20H30O2/c1-17-6-4-7-18(2,16(21)22)14(17)5-8-20-10-13-12(9-15(17)20)19(13,3)11-20/h12-15H,4-11H2,1-3H3,(H,21,22)
InChIKey
FLGAFUAMEXILLB-UHFFFAOYSA-N
Compound name
5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

302.22458 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 173.7
[M+Na]+ 325.21380 179.5
[M-H]- 301.21730 174.0
[M+NH4]+ 320.25840 196.9
[M+K]+ 341.18774 174.4
[M+H-H2O]+ 285.22184 166.8
[M+HCOO]- 347.22278 174.2
[M+CH3COO]- 361.23843 181.1
[M+Na-2H]- 323.19925 178.1
[M]+ 302.22403 175.0
[M]- 302.22513 175.0
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

No patent data available for this compound.