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

literature stripe

Patent stripe

patents stripe