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]+ 303.231856 173.7
[M+Na]+ 325.213798 179.5
[M-H]- 301.217304 174.0
[M+NH4]+ 320.258403 196.9
[M+K]+ 341.187738 174.4
[M+H-H2O]+ 285.221840 166.8
[M+HCOO]- 347.222781 174.2
[M+CH3COO]- 361.238431 181.1
[M+Na-2H]- 323.199246 178.1
[M]+ 302.22403142 175.0
[M]- 302.22512858 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.