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

literature stripe

Patent stripe

patents stripe