CID 77846324

(2r,4z)-2-[(e)-2-[(2r,3s)-3-[(z)-oct-2-enyl]oxiran-2-yl]ethenyl]-3,6,7,8-tetrahydro-2h-oxonin-9-one

Structural Information

Molecular Formula
C20H30O3
SMILES
CCCCC/C=C\C[C@H]1[C@H](O1)/C=C/[C@H]2C/C=C\CCCC(=O)O2
InChI
InChI=1S/C20H30O3/c1-2-3-4-5-6-10-13-18-19(23-18)16-15-17-12-9-7-8-11-14-20(21)22-17/h6-7,9-10,15-19H,2-5,8,11-14H2,1H3/b9-7-,10-6-,16-15+/t17-,18+,19-/m1/s1
InChIKey
MWTCCFSVIGUOIH-NGSXCRDOSA-N
Compound name
(2R,4Z)-2-[(E)-2-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]ethenyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.21948 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 185.0
[M+Na]+ 341.20870 186.8
[M-H]- 317.21220 185.3
[M+NH4]+ 336.25330 185.5
[M+K]+ 357.18264 187.0
[M+H-H2O]+ 301.21674 177.9
[M+HCOO]- 363.21768 186.4
[M+CH3COO]- 377.23333 187.2
[M+Na-2H]- 339.19415 188.6
[M]+ 318.21893 185.9
[M]- 318.22003 185.9
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.