CID 171118738

(9z,12z)-7-hydroxyoctadeca-9,12-dien-5-ynoic acid

Structural Information

Molecular Formula
C18H28O3
SMILES
CCCCC/C=C\C/C=C\C(CC#CCCCC(=O)O)O
InChI
InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h6-7,11,14,17,19H,2-5,8,10,13,15-16H2,1H3,(H,20,21)/b7-6-,14-11-
InChIKey
RHFWYTUTNZBTBL-BKIWZHBDSA-N
Compound name
(9Z,12Z)-8-hydroxyoctadeca-9,12-dien-5-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.20386 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.21114 174.1
[M+Na]+ 315.19308 179.1
[M-H]- 291.19658 169.8
[M+NH4]+ 310.23768 186.8
[M+K]+ 331.16702 173.8
[M+H-H2O]+ 275.20112 162.4
[M+HCOO]- 337.20206 185.6
[M+CH3COO]- 351.21771 204.9
[M+Na-2H]- 313.17853 171.5
[M]+ 292.20331 170.7
[M]- 292.20441 170.7
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.