CID 6479443

Chembl3278787

Structural Information

Molecular Formula
C23H26O3
SMILES
CCC(=O)C(CC1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)OC)C(=O)CC
InChI
InChI=1S/C23H26O3/c1-4-22(24)21(23(25)5-2)16-19-10-8-17(9-11-19)6-7-18-12-14-20(26-3)15-13-18/h6-15,21H,4-5,16H2,1-3H3/b7-6+
InChIKey
MFYVLSUYEDNMSX-VOTSOKGWSA-N
Compound name
4-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

350.1882 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.19548 187.0
[M+Na]+ 373.17742 191.4
[M-H]- 349.18092 192.7
[M+NH4]+ 368.22202 199.6
[M+K]+ 389.15136 187.0
[M+H-H2O]+ 333.18546 178.3
[M+HCOO]- 395.18640 206.5
[M+CH3COO]- 409.20205 216.7
[M+Na-2H]- 371.16287 185.2
[M]+ 350.18765 190.2
[M]- 350.18875 190.2
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.