CID 137323816

8r,9r-epoxy-octadec-4,6,16-triynoic acid

Structural Information

Molecular Formula
C18H22O3
SMILES
CC#CCCCCCC[C@@H]1[C@H](O1)C#CC#CCCC(=O)O
InChI
InChI=1S/C18H22O3/c1-2-3-4-5-6-7-10-13-16-17(21-16)14-11-8-9-12-15-18(19)20/h16-17H,4-7,10,12-13,15H2,1H3,(H,19,20)/t16-,17-/m1/s1
InChIKey
HUGLATTWEVDGTA-IAGOWNOFSA-N
Compound name
7-[(2R,3R)-3-non-7-ynyloxiran-2-yl]hepta-4,6-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.1569 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.164176 161.5
[M+Na]+ 309.146118 175.8
[M-H]- 285.149624 167.6
[M+NH4]+ 304.190723 168.5
[M+K]+ 325.120058 168.1
[M+H-H2O]+ 269.154160 153.6
[M+HCOO]- 331.155101 166.5
[M+CH3COO]- 345.170751 235.4
[M+Na-2H]- 307.131566 162.4
[M]+ 286.15635142 159.4
[M]- 286.15744858 159.4
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.