CID 170453353

13,14-edt

Structural Information

Molecular Formula
C22H36O3
SMILES
CCCCC/C=C\CC1C(O1)C/C=C\C/C=C\CCCCCC(=O)O
InChI
InChI=1S/C22H36O3/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/h6-7,11-12,14-15,20-21H,2-5,8-10,13,16-19H2,1H3,(H,23,24)/b7-6-,14-11-,15-12-
InChIKey
UVNNQFJWBKVIOH-AIVBDBLXSA-N
Compound name
(7Z,10Z)-12-[3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.26645 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.27373 190.0
[M+Na]+ 371.25567 194.3
[M-H]- 347.25917 191.8
[M+NH4]+ 366.30027 197.2
[M+K]+ 387.22961 188.2
[M+H-H2O]+ 331.26371 182.2
[M+HCOO]- 393.26465 207.1
[M+CH3COO]- 407.28030 215.4
[M+Na-2H]- 369.24112 188.4
[M]+ 348.26590 198.2
[M]- 348.26700 198.2
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.