CID 137323813

8r,9r-epoxy-13z,15z-eicosadien-4,6-diynoic acid

Structural Information

Molecular Formula
C18H22O3
SMILES
CC/C=C\C=C/CCC[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/h3-6,16-17H,2,7,10,12-13,15H2,1H3,(H,19,20)/b4-3-,6-5-/t16-,17-/m1/s1
InChIKey
SWRMRPSAQGCYAR-RQUJOCSXSA-N
Compound name
7-[(2R,3R)-3-[(4Z,6Z)-nona-4,6-dienyl]oxiran-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

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16418 161.6
[M+Na]+ 309.14612 177.6
[M-H]- 285.14962 166.7
[M+NH4]+ 304.19072 170.9
[M+K]+ 325.12006 168.3
[M+H-H2O]+ 269.15416 151.4
[M+HCOO]- 331.15510 171.5
[M+CH3COO]- 345.17075 220.4
[M+Na-2H]- 307.13157 163.7
[M]+ 286.15635 160.5
[M]- 286.15745 160.5
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.