CID 137323812

Ethyl 5r,6r-epoxy-9e-eicosen-7-ynoate

Structural Information

Molecular Formula
C22H36O3
SMILES
CCCCCCCCCC/C=C/C#C[C@@H]1[C@H](O1)CCCC(=O)OCC
InChI
InChI=1S/C22H36O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20-21(25-20)18-16-19-22(23)24-4-2/h13-14,20-21H,3-12,16,18-19H2,1-2H3/b14-13+/t20-,21-/m1/s1
InChIKey
UHYQLOYIYUQZJO-SVKRATOZSA-N
Compound name
ethyl 4-[(2R,3R)-3-[(E)-tetradec-3-en-1-ynyl]oxiran-2-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.26645 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.27373 177.4
[M+Na]+ 371.25567 188.6
[M-H]- 347.25917 181.4
[M+NH4]+ 366.30027 186.3
[M+K]+ 387.22961 181.2
[M+H-H2O]+ 331.26371 166.5
[M+HCOO]- 393.26465 192.7
[M+CH3COO]- 407.28030 221.4
[M+Na-2H]- 369.24112 178.5
[M]+ 348.26590 183.8
[M]- 348.26700 183.8
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.