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]+ 287.164176 161.6
[M+Na]+ 309.146118 177.6
[M-H]- 285.149624 166.7
[M+NH4]+ 304.190723 170.9
[M+K]+ 325.120058 168.3
[M+H-H2O]+ 269.154160 151.4
[M+HCOO]- 331.155101 171.5
[M+CH3COO]- 345.170751 220.4
[M+Na-2H]- 307.131566 163.7
[M]+ 286.15635142 160.5
[M]- 286.15744858 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.