CID 5282815

Caleic acid

Structural Information

Molecular Formula
C18H30O2
SMILES
CCCCC/C=C\C/C=C\CCCC/C=C/CC(=O)O
InChI
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,15-16H,2-5,8,11-14,17H2,1H3,(H,19,20)/b7-6-,10-9-,16-15+
InChIKey
FEWFGHQMEYATJR-XTEDJDMISA-N
Compound name
(3E,9Z,12Z)-octadeca-3,9,12-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

278.22458 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.23186 174.9
[M+Na]+ 301.21380 177.9
[M-H]- 277.21730 171.8
[M+NH4]+ 296.25840 190.4
[M+K]+ 317.18774 172.6
[M+H-H2O]+ 261.22184 168.7
[M+HCOO]- 323.22278 193.6
[M+CH3COO]- 337.23843 200.0
[M+Na-2H]- 299.19925 173.9
[M]+ 278.22403 178.0
[M]- 278.22513 178.0
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