CID 6475462

Diacetylcaffeic acid 4'-chloroflavon-3-yl ester

Structural Information

Molecular Formula
C28H19ClO8
SMILES
CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)OC2=C(OC3=CC=CC=C3C2=O)C4=CC=C(C=C4)Cl)OC(=O)C
InChI
InChI=1S/C28H19ClO8/c1-16(30)34-23-13-7-18(15-24(23)35-17(2)31)8-14-25(32)37-28-26(33)21-5-3-4-6-22(21)36-27(28)19-9-11-20(29)12-10-19/h3-15H,1-2H3/b14-8+
InChIKey
KOSISWQBJBTLBQ-RIYZIHGNSA-N
Compound name
[2-(4-chlorophenyl)-4-oxochromen-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

518.07684 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.08412 218.9
[M+Na]+ 541.06606 227.1
[M-H]- 517.06956 230.6
[M+NH4]+ 536.11066 224.7
[M+K]+ 557.04000 224.5
[M+H-H2O]+ 501.07410 208.4
[M+HCOO]- 563.07504 233.0
[M+CH3COO]- 577.09069 242.2
[M+Na-2H]- 539.05151 218.2
[M]+ 518.07629 229.8
[M]- 518.07739 229.8
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

No patent data available for this compound.