CID 5312859

12-hydroxy-10-octadecynoic acid

Structural Information

Molecular Formula
C18H32O3
SMILES
CCCCCCC(C#CCCCCCCCCC(=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,2-11,13-14,16H2,1H3,(H,20,21)
InChIKey
JPDJPWVEHMJDNA-UHFFFAOYSA-N
Compound name
12-hydroxyoctadec-10-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No patent data available for this compound.