CID 6479307

Chembl3274104

Structural Information

Molecular Formula
C22H30O5
SMILES
CC/C(=C\CCC1=CC2=C(C=C1)OCO2)/CCC(C(=O)CC)C(=O)OCC
InChI
InChI=1S/C22H30O5/c1-4-16(10-12-18(19(23)5-2)22(24)25-6-3)8-7-9-17-11-13-20-21(14-17)27-15-26-20/h8,11,13-14,18H,4-7,9-10,12,15H2,1-3H3/b16-8+
InChIKey
KKYNALKLIIANAU-LZYBPNLTSA-N
Compound name
ethyl (E)-8-(1,3-benzodioxol-5-yl)-5-ethyl-2-propanoyloct-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

374.20932 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.21660 197.6
[M+Na]+ 397.19854 200.3
[M-H]- 373.20204 201.6
[M+NH4]+ 392.24314 209.3
[M+K]+ 413.17248 199.6
[M+H-H2O]+ 357.20658 190.8
[M+HCOO]- 419.20752 212.6
[M+CH3COO]- 433.22317 219.3
[M+Na-2H]- 395.18399 194.8
[M]+ 374.20877 204.1
[M]- 374.20987 204.1
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