CID 5281767

(1e,4z,6e)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one

Structural Information

Molecular Formula
C21H20O6
SMILES
COC1=C(C=CC(=C1)/C=C/C(=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)/O)O
InChI
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13-
InChIKey
ZIUSSTSXXLLKKK-KOBPDPAPSA-N
Compound name
(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

294
References

1078
Patents

368.12598 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.133256 185.9
[M+Na]+ 391.115198 191.8
[M-H]- 367.118704 188.5
[M+NH4]+ 386.159803 196.0
[M+K]+ 407.089138 186.6
[M+H-H2O]+ 351.123240 178.0
[M+HCOO]- 413.124181 203.2
[M+CH3COO]- 427.139831 210.1
[M+Na-2H]- 389.100646 183.9
[M]+ 368.12543142 187.7
[M]- 368.12652858 187.7
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