CID 54680474

Nsc208759

Structural Information

Molecular Formula
C27H22O8
SMILES
COC1=C(C=C(C=C1)C(CC(=O)C2=CC3=C(C=C2)OCO3)C4=C(C5=CC=CC=C5OC4=O)O)OC
InChI
InChI=1S/C27H22O8/c1-31-21-9-7-15(11-23(21)32-2)18(13-19(28)16-8-10-22-24(12-16)34-14-33-22)25-26(29)17-5-3-4-6-20(17)35-27(25)30/h3-12,18,29H,13-14H2,1-2H3
InChIKey
KAEJNAAQVHOUJZ-UHFFFAOYSA-N
Compound name
3-[3-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

474.13147 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.13875 211.7
[M+Na]+ 497.12069 218.9
[M-H]- 473.12419 224.4
[M+NH4]+ 492.16529 217.8
[M+K]+ 513.09463 219.5
[M+H-H2O]+ 457.12873 202.6
[M+HCOO]- 519.12967 226.4
[M+CH3COO]- 533.14532 220.9
[M+Na-2H]- 495.10614 212.4
[M]+ 474.13092 220.2
[M]- 474.13202 220.2
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

No patent data available for this compound.