CID 132282527

Chebi:140235

Structural Information

Molecular Formula
C22H32O3
SMILES
CC/C=C\C/C=C\CC1C(O1)/C=C/C=C/C=C\CCCCCC(=O)O
InChI
InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,9,11-12,14-15,18,20-21H,2,5,8,10,13,16-17,19H2,1H3,(H,23,24)/b4-3-,7-6-,12-9+,14-11-,18-15+
InChIKey
LVAPVCGLGWDERB-DUKKATAHSA-N
Compound name
(7Z,9E,11E)-12-[3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]dodeca-7,9,11-trienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

344.23514 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.242416 188.0
[M+Na]+ 367.224358 193.1
[M-H]- 343.227864 189.9
[M+NH4]+ 362.268963 195.3
[M+K]+ 383.198298 185.8
[M+H-H2O]+ 327.232400 180.4
[M+HCOO]- 389.233341 205.5
[M+CH3COO]- 403.248991 212.7
[M+Na-2H]- 365.209806 186.4
[M]+ 344.23459142 194.7
[M]- 344.23568858 194.7
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

patents stripe