CID 6479306

Chembl3274103

Structural Information

Molecular Formula
C21H28O5
SMILES
CC/C(=C\CCC1=CC2=C(C=C1)OCO2)/CCC(C(=O)C)C(=O)OCC
InChI
InChI=1S/C21H28O5/c1-4-16(9-11-18(15(3)22)21(23)24-5-2)7-6-8-17-10-12-19-20(13-17)26-14-25-19/h7,10,12-13,18H,4-6,8-9,11,14H2,1-3H3/b16-7+
InChIKey
KKZVEWDEVFOADV-FRKPEAEDSA-N
Compound name
ethyl (E)-2-acetyl-8-(1,3-benzodioxol-5-yl)-5-ethyloct-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

360.19366 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.20094 192.8
[M+Na]+ 383.18288 195.9
[M-H]- 359.18638 197.0
[M+NH4]+ 378.22748 205.1
[M+K]+ 399.15682 195.5
[M+H-H2O]+ 343.19092 186.2
[M+HCOO]- 405.19186 208.1
[M+CH3COO]- 419.20751 216.4
[M+Na-2H]- 381.16833 190.6
[M]+ 360.19311 199.0
[M]- 360.19421 199.0
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.