CID 6479325

4-[(e)-6-(4-benzyl-3,5-dimethoxy-phenyl)hex-3-enyl]heptane-3,5-dione

Structural Information

Molecular Formula
C28H36O4
SMILES
CCC(=O)C(CC/C=C/CCC1=CC(=C(C(=C1)OC)CC2=CC=CC=C2)OC)C(=O)CC
InChI
InChI=1S/C28H36O4/c1-5-25(29)23(26(30)6-2)17-13-8-7-10-16-22-19-27(31-3)24(28(20-22)32-4)18-21-14-11-9-12-15-21/h7-9,11-12,14-15,19-20,23H,5-6,10,13,16-18H2,1-4H3/b8-7+
InChIKey
NEEJPPUZPMMDOE-BQYQJAHWSA-N
Compound name
4-[(E)-6-(4-benzyl-3,5-dimethoxyphenyl)hex-3-enyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.26135 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.26863 212.3
[M+Na]+ 459.25057 215.1
[M-H]- 435.25407 217.2
[M+NH4]+ 454.29517 221.4
[M+K]+ 475.22451 210.4
[M+H-H2O]+ 419.25861 202.5
[M+HCOO]- 481.25955 230.1
[M+CH3COO]- 495.27520 234.6
[M+Na-2H]- 457.23602 207.2
[M]+ 436.26080 219.0
[M]- 436.26190 219.0
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.