CID 5312855

8-hydroxy-11z-octadecen-9-ynoic acid

Structural Information

Molecular Formula
C18H30O3
SMILES
CCCCCC/C=C\C#CC(CCCCCCC(=O)O)O
InChI
InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h7-8,17,19H,2-6,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-7-
InChIKey
OTAWOAZBNLPFQR-FPLPWBNLSA-N
Compound name
(Z)-8-hydroxyoctadec-11-en-9-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

294.21948 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.22676 174.0
[M+Na]+ 317.20870 178.7
[M-H]- 293.21220 169.7
[M+NH4]+ 312.25330 186.7
[M+K]+ 333.18264 174.0
[M+H-H2O]+ 277.21674 162.3
[M+HCOO]- 339.21768 185.4
[M+CH3COO]- 353.23333 206.2
[M+Na-2H]- 315.19415 171.5
[M]+ 294.21893 171.3
[M]- 294.22003 171.3
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