CID 476563

Acetylsyringic acid 4'-chloroflavon-3-yl ester

Structural Information

Molecular Formula
C26H19ClO8
SMILES
CC(=O)OC1=C(C=C(C=C1OC)C(=O)OC2=C(OC3=CC=CC=C3C2=O)C4=CC=C(C=C4)Cl)OC
InChI
InChI=1S/C26H19ClO8/c1-14(28)33-24-20(31-2)12-16(13-21(24)32-3)26(30)35-25-22(29)18-6-4-5-7-19(18)34-23(25)15-8-10-17(27)11-9-15/h4-13H,1-3H3
InChIKey
FHHUOHCPDJPTKR-UHFFFAOYSA-N
Compound name
[2-(4-chlorophenyl)-4-oxochromen-3-yl] 4-acetyloxy-3,5-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

494.07684 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.08412 212.6
[M+Na]+ 517.06606 222.2
[M-H]- 493.06956 224.8
[M+NH4]+ 512.11066 219.9
[M+K]+ 533.04000 220.6
[M+H-H2O]+ 477.07410 202.1
[M+HCOO]- 539.07504 227.9
[M+CH3COO]- 553.09069 239.3
[M+Na-2H]- 515.05151 213.3
[M]+ 494.07629 225.4
[M]- 494.07739 225.4
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.