CID 6474899

Chembl339815

Structural Information

Molecular Formula
C24H18O6
SMILES
C1=CC(=CC(=C1)C(=O)/C=C/C2=CC(=C(C=C2)O)O)C(=O)/C=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C24H18O6/c25-19(8-4-15-6-10-21(27)23(29)12-15)17-2-1-3-18(14-17)20(26)9-5-16-7-11-22(28)24(30)13-16/h1-14,27-30H/b8-4+,9-5+
InChIKey
KEADYQMWJKSLPM-KBXRYBNXSA-N
Compound name
(E)-3-(3,4-dihydroxyphenyl)-1-[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

402.11035 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.11763 194.4
[M+Na]+ 425.09957 200.2
[M-H]- 401.10307 199.1
[M+NH4]+ 420.14417 201.8
[M+K]+ 441.07351 193.7
[M+H-H2O]+ 385.10761 185.5
[M+HCOO]- 447.10855 210.3
[M+CH3COO]- 461.12420 215.4
[M+Na-2H]- 423.08502 192.1
[M]+ 402.10980 193.2
[M]- 402.11090 193.2
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