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

literature stripe

Patent stripe

patents stripe