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]+ 337.23735 185.4
[M+Na]+ 359.21929 190.7
[M-H]- 335.22279 188.3
[M+NH4]+ 354.26389 194.9
[M+K]+ 375.19323 185.6
[M+H-H2O]+ 319.22733 178.0
[M+HCOO]- 381.22827 204.8
[M+CH3COO]- 395.24392 214.0
[M+Na-2H]- 357.20474 183.0
[M]+ 336.22952 194.8
[M]- 336.23062 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.