CID 6479314

Chembl3274111

Structural Information

Molecular Formula
C21H28O4
SMILES
CC/C(=C\CCC1=CC2=C(C=C1)OCO2)/CCC(C(=O)C)C(=O)CC
InChI
InChI=1S/C21H28O4/c1-4-16(9-11-18(15(3)22)19(23)5-2)7-6-8-17-10-12-20-21(13-17)25-14-24-20/h7,10,12-13,18H,4-6,8-9,11,14H2,1-3H3/b16-7+
InChIKey
YIVXSCJGRTYXIN-FRKPEAEDSA-N
Compound name
3-[(E)-6-(1,3-benzodioxol-5-yl)-3-ethylhex-3-enyl]hexane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

344.19876 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 190.0
[M+Na]+ 367.18798 193.2
[M-H]- 343.19148 194.1
[M+NH4]+ 362.23258 203.0
[M+K]+ 383.16192 192.1
[M+H-H2O]+ 327.19602 183.5
[M+HCOO]- 389.19696 205.1
[M+CH3COO]- 403.21261 214.9
[M+Na-2H]- 365.17343 187.6
[M]+ 344.19821 194.8
[M]- 344.19931 194.8
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