CID 6479321

Chembl3274120

Structural Information

Molecular Formula
C20H28O2
SMILES
CCC(=O)C(CC/C=C/CCC1=CC=C(C=C1)C)C(=O)CC
InChI
InChI=1S/C20H28O2/c1-4-19(21)18(20(22)5-2)11-9-7-6-8-10-17-14-12-16(3)13-15-17/h6-7,12-15,18H,4-5,8-11H2,1-3H3/b7-6+
InChIKey
QCZLLHFJQDOKMP-VOTSOKGWSA-N
Compound name
4-[(E)-6-(4-methylphenyl)hex-3-enyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

300.20892 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21620 177.0
[M+Na]+ 323.19814 180.8
[M-H]- 299.20164 179.2
[M+NH4]+ 318.24274 192.0
[M+K]+ 339.17208 176.9
[M+H-H2O]+ 283.20618 169.8
[M+HCOO]- 345.20712 195.9
[M+CH3COO]- 359.22277 208.8
[M+Na-2H]- 321.18359 174.9
[M]+ 300.20837 180.1
[M]- 300.20947 180.1
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.