CID 5282818

Calendic acid

Structural Information

Molecular Formula
C18H30O2
SMILES
CCCCC/C=C\C=C\C=C\CCCCCCC(=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/h6-11H,2-5,12-17H2,1H3,(H,19,20)/b7-6-,9-8+,11-10+
InChIKey
DQGMPXYVZZCNDQ-KBPWROHVSA-N
Compound name
(8E,10E,12Z)-octadeca-8,10,12-trienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

3424
Patents

278.22458 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.23186 175.2
[M+Na]+ 301.21380 182.7
[M+NH4]+ 296.25840 179.9
[M+K]+ 317.18774 174.7
[M-H]- 277.21730 172.6
[M+Na-2H]- 299.19925 174.8
[M]+ 278.22403 175.0
[M]- 278.22513 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

patents stripe