CID 5312857

12-hydroxy-9-octadecynoic acid

Structural Information

Molecular Formula
C18H32O3
SMILES
CCCCCCC(CC#CCCCCCCCC(=O)O)O
InChI
InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)
InChIKey
WLIGEPWCQYIUNZ-UHFFFAOYSA-N
Compound name
12-hydroxyoctadec-9-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

296.23514 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.24242 173.9
[M+Na]+ 319.22436 178.3
[M-H]- 295.22786 169.6
[M+NH4]+ 314.26896 186.5
[M+K]+ 335.19830 174.1
[M+H-H2O]+ 279.23240 162.1
[M+HCOO]- 341.23334 185.2
[M+CH3COO]- 355.24899 207.6
[M+Na-2H]- 317.20981 171.5
[M]+ 296.23459 172.0
[M]- 296.23569 172.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe