CID 23724709

Etherolenate

Structural Information

Molecular Formula
C18H28O3
SMILES
CC/C=C\C=C\O/C=C/C=C\CCCCCCCC(=O)O
InChI
InChI=1S/C18H28O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10-12-15-18(19)20/h3-4,9,11,13-14,16-17H,2,5-8,10,12,15H2,1H3,(H,19,20)/b4-3-,11-9-,16-13+,17-14+
InChIKey
QWRJRLCIDLDGLM-GTTHPXIQSA-N
Compound name
(9Z,11E)-12-[(1E,3Z)-hexa-1,3-dienoxy]dodeca-9,11-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

292.20386 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.211136 176.2
[M+Na]+ 315.193078 179.5
[M-H]- 291.196584 173.1
[M+NH4]+ 310.237683 191.1
[M+K]+ 331.167018 174.1
[M+H-H2O]+ 275.201120 169.9
[M+HCOO]- 337.202061 195.3
[M+CH3COO]- 351.217711 200.4
[M+Na-2H]- 313.178526 175.3
[M]+ 292.20331142 180.0
[M]- 292.20440858 180.0
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