CID 1713016

(+)-trans-olibanic acid

Structural Information

Molecular Formula
C12H22O2
SMILES
CCCCCCCC[C@H]1C[C@@H]1C(=O)O
InChI
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-10-9-11(10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/t10-,11-/m0/s1
InChIKey
FLZRNGWKTVAXBN-QWRGUYRKSA-N
Compound name
(1S,2S)-2-octylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

198.16199 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 147.0
[M+Na]+ 221.15121 154.3
[M-H]- 197.15471 149.8
[M+NH4]+ 216.19581 161.2
[M+K]+ 237.12515 150.9
[M+H-H2O]+ 181.15925 141.0
[M+HCOO]- 243.16019 167.5
[M+CH3COO]- 257.17584 189.1
[M+Na-2H]- 219.13666 149.4
[M]+ 198.16144 151.8
[M]- 198.16254 151.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe