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]+ 287.16418 161.5
[M+Na]+ 309.14612 175.8
[M-H]- 285.14962 167.6
[M+NH4]+ 304.19072 168.5
[M+K]+ 325.12006 168.1
[M+H-H2O]+ 269.15416 153.6
[M+HCOO]- 331.15510 166.5
[M+CH3COO]- 345.17075 235.4
[M+Na-2H]- 307.13157 162.4
[M]+ 286.15635 159.4
[M]- 286.15745 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.