CID 6479308

Chembl3274105

Structural Information

Molecular Formula
C23H32O5
SMILES
CCCC(=O)C(CC/C(=C/CCC1=CC2=C(C=C1)OCO2)/CC)C(=O)OCC
InChI
InChI=1S/C23H32O5/c1-4-8-20(24)19(23(25)26-6-3)13-11-17(5-2)9-7-10-18-12-14-21-22(15-18)28-16-27-21/h9,12,14-15,19H,4-8,10-11,13,16H2,1-3H3/b17-9+
InChIKey
MCEPASCMTMBCBH-RQZCQDPDSA-N
Compound name
ethyl (E)-8-(1,3-benzodioxol-5-yl)-2-butanoyl-5-ethyloct-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

388.22498 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.23226 202.4
[M+Na]+ 411.21420 204.6
[M-H]- 387.21770 206.1
[M+NH4]+ 406.25880 213.5
[M+K]+ 427.18814 203.7
[M+H-H2O]+ 371.22224 195.3
[M+HCOO]- 433.22318 217.0
[M+CH3COO]- 447.23883 222.2
[M+Na-2H]- 409.19965 199.1
[M]+ 388.22443 209.2
[M]- 388.22553 209.2
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.