CID 171118773

12-[1'z,3'z-hexadienyloxy]-6z,9z,11e-dodecatrienoic acid

Structural Information

Molecular Formula
C18H26O3
SMILES
CC/C=C\C=C/O/C=C/C=C\C/C=C\CCCCC(=O)O
InChI
InChI=1S/C18H26O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10-12-15-18(19)20/h3-6,9,11,13-14,16-17H,2,7-8,10,12,15H2,1H3,(H,19,20)/b4-3-,6-5-,11-9-,16-13-,17-14+
InChIKey
KPGAXGJGWCTNJT-DXDFSAQISA-N
Compound name
(6Z,9Z,11E)-12-[(1Z,3Z)-hexa-1,3-dienoxy]dodeca-6,9,11-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1882 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.19548 174.7
[M+Na]+ 313.17742 178.4
[M-H]- 289.18092 171.7
[M+NH4]+ 308.22202 189.6
[M+K]+ 329.15136 172.4
[M+H-H2O]+ 273.18546 168.5
[M+HCOO]- 335.18640 194.0
[M+CH3COO]- 349.20205 198.9
[M+Na-2H]- 311.16287 173.9
[M]+ 290.18765 177.7
[M]- 290.18875 177.7
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.