CID 101510480

(2r,4z)-2-[(e)-2-[(2r,3s)-3-[(2z,5z)-octa-2,5-dienyl]oxiran-2-yl]ethenyl]-3,6,7,8-tetrahydro-2h-oxonin-9-one

Structural Information

Molecular Formula
C20H28O3
SMILES
CC/C=C\C/C=C\C[C@H]1[C@H](O1)/C=C/[C@H]2C/C=C\CCCC(=O)O2
InChI
InChI=1S/C20H28O3/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/h3-4,6-7,9-10,15-19H,2,5,8,11-14H2,1H3/b4-3-,9-7-,10-6-,16-15+/t17-,18+,19-/m1/s1
InChIKey
VZWNYWSEUACDLE-POQSKWFZSA-N
Compound name
(2R,4Z)-2-[(E)-2-[(2R,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]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

316.20386 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 185.0
[M+Na]+ 339.19308 186.9
[M-H]- 315.19658 185.3
[M+NH4]+ 334.23768 185.6
[M+K]+ 355.16702 187.0
[M+H-H2O]+ 299.20112 178.0
[M+HCOO]- 361.20206 186.4
[M+CH3COO]- 375.21771 187.2
[M+Na-2H]- 337.17853 188.6
[M]+ 316.20331 185.9
[M]- 316.20441 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.