CID 5312455

13z,16z-octadecadienoic acid

Structural Information

Molecular Formula
C18H32O2
SMILES
C/C=C\C/C=C\CCCCCCCCCCCC(=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/h2-3,5-6H,4,7-17H2,1H3,(H,19,20)/b3-2-,6-5-
InChIKey
NWHQABJQXFAPON-QFBDUHRLSA-N
Compound name
(13Z,16Z)-octadeca-13,16-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

280.24023 Da
Monoisotopic Mass

6.7
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.