CID 5312477

6,11-octadecadienoic acid

Structural Information

Molecular Formula
C18H32O2
SMILES
CCCCCC/C=C/CCC/C=C/CCCCC(=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/h7-8,12-13H,2-6,9-11,14-17H2,1H3,(H,19,20)/b8-7+,13-12+
InChIKey
RTJZUCGIUVBZCN-GEJAPMDVSA-N
Compound name
(6E,11E)-octadeca-6,11-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

44
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