CID 129681591

9,10-epoxy-octadec-12-ynoic acid

Structural Information

Molecular Formula
C18H30O3
SMILES
CCCCCC#CCC1C(O1)CCCCCCCC(=O)O
InChI
InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)
InChIKey
WBLXRDBPMRYRBK-UHFFFAOYSA-N
Compound name
8-(3-oct-2-ynyloxiran-2-yl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.21948 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.22676 162.3
[M+Na]+ 317.20870 174.2
[M-H]- 293.21220 165.7
[M+NH4]+ 312.25330 172.5
[M+K]+ 333.18264 167.4
[M+H-H2O]+ 277.21674 152.2
[M+HCOO]- 339.21768 177.3
[M+CH3COO]- 353.23333 210.8
[M+Na-2H]- 315.19415 164.8
[M]+ 294.21893 166.6
[M]- 294.22003 166.6
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.