CID 10544861

Debromogrenadadiene

Structural Information

Molecular Formula
C20H32O4
SMILES
CCCCCCC[C@H]1C[C@@H]1CCC(=O)O/C=C\C=C\COC(=O)C
InChI
InChI=1S/C20H32O4/c1-3-4-5-6-8-11-18-16-19(18)12-13-20(22)24-15-10-7-9-14-23-17(2)21/h7,9-10,15,18-19H,3-6,8,11-14,16H2,1-2H3/b9-7+,15-10-/t18-,19-/m0/s1
InChIKey
SCUPHZKUVOJZFO-VECWKQJSSA-N
Compound name
[(1Z,3E)-5-acetyloxypenta-1,3-dienyl] 3-[(1S,2S)-2-heptylcyclopropyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.23007 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.237346 185.4
[M+Na]+ 359.219288 190.7
[M-H]- 335.222794 188.3
[M+NH4]+ 354.263893 194.9
[M+K]+ 375.193228 185.6
[M+H-H2O]+ 319.227330 178.0
[M+HCOO]- 381.228271 204.8
[M+CH3COO]- 395.243921 214.0
[M+Na-2H]- 357.204736 183.0
[M]+ 336.22952142 194.8
[M]- 336.23061858 194.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.