CID 6479313

57840-45-6

Structural Information

Molecular Formula
C22H30O4
SMILES
CC/C(=C\CCC1=CC2=C(C=C1)OCO2)/CCC(C(=O)CC)C(=O)CC
InChI
InChI=1S/C22H30O4/c1-4-16(10-12-18(19(23)5-2)20(24)6-3)8-7-9-17-11-13-21-22(14-17)26-15-25-21/h8,11,13-14,18H,4-7,9-10,12,15H2,1-3H3/b16-8+
InChIKey
BQCWKDYUVAGNSI-LZYBPNLTSA-N
Compound name
4-[(E)-6-(1,3-benzodioxol-5-yl)-3-ethylhex-3-enyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

358.21442 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.22170 194.8
[M+Na]+ 381.20364 197.6
[M-H]- 357.20714 198.7
[M+NH4]+ 376.24824 207.2
[M+K]+ 397.17758 196.2
[M+H-H2O]+ 341.21168 188.1
[M+HCOO]- 403.21262 209.6
[M+CH3COO]- 417.22827 217.9
[M+Na-2H]- 379.18909 191.8
[M]+ 358.21387 199.9
[M]- 358.21497 199.9
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

patents stripe