CID 89057342

Schembl13300532

Structural Information

Molecular Formula
C19H32O3
SMILES
CCCCCC(/C=C/C=C\C/C=C\CCCCCC(=O)O)O
InChI
InChI=1S/C19H32O3/c1-2-3-12-15-18(20)16-13-10-8-6-4-5-7-9-11-14-17-19(21)22/h4-5,8,10,13,16,18,20H,2-3,6-7,9,11-12,14-15,17H2,1H3,(H,21,22)/b5-4-,10-8-,16-13+
InChIKey
XCBZVFDTMZYXJG-MMZHUSJISA-N
Compound name
(7Z,10Z,12E)-14-hydroxynonadeca-7,10,12-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

308.23514 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.242416 183.3
[M+Na]+ 331.224358 185.2
[M-H]- 307.227864 178.6
[M+NH4]+ 326.268963 196.7
[M+K]+ 347.198298 179.7
[M+H-H2O]+ 291.232400 177.0
[M+HCOO]- 353.233341 199.4
[M+CH3COO]- 367.248991 203.1
[M+Na-2H]- 329.209806 180.0
[M]+ 308.23459142 185.7
[M]- 308.23568858 185.7
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