CID 5312488

8,12-octadecadienoic acid

Structural Information

Molecular Formula
C18H32O2
SMILES
CCCCC/C=C/CC/C=C/CCCCCCC(=O)O
InChI
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,10-11H,2-5,8-9,12-17H2,1H3,(H,19,20)/b7-6+,11-10+
InChIKey
FVIFMUSFIUXENC-MVQNEBOGSA-N
Compound name
(8E,12E)-octadeca-8,12-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

96
References

17
Patents

280.24023 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.24751 176.4
[M+Na]+ 303.22945 179.0
[M-H]- 279.23295 173.2
[M+NH4]+ 298.27405 191.8
[M+K]+ 319.20339 174.3
[M+H-H2O]+ 263.23749 170.1
[M+HCOO]- 325.23843 194.8
[M+CH3COO]- 339.25408 201.5
[M+Na-2H]- 301.21490 175.4
[M]+ 280.23968 180.3
[M]- 280.24078 180.3
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