CID 54680477

Nsc208767

Structural Information

Molecular Formula
C28H26O8
SMILES
COC1=C(C=C(C=C1)C(CC(=O)C2=CC(=C(C=C2)OC)OC)C3=C(C4=CC=CC=C4OC3=O)O)OC
InChI
InChI=1S/C28H26O8/c1-32-22-11-9-16(13-24(22)34-3)19(15-20(29)17-10-12-23(33-2)25(14-17)35-4)26-27(30)18-7-5-6-8-21(18)36-28(26)31/h5-14,19,30H,15H2,1-4H3
InChIKey
WYNPOGCJWWRIPU-UHFFFAOYSA-N
Compound name
3-[1,3-bis(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

490.16278 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.17006 217.5
[M+Na]+ 513.15200 224.3
[M-H]- 489.15550 227.9
[M+NH4]+ 508.19660 223.0
[M+K]+ 529.12594 223.6
[M+H-H2O]+ 473.16004 205.9
[M+HCOO]- 535.16098 234.6
[M+CH3COO]- 549.17663 241.5
[M+Na-2H]- 511.13745 216.9
[M]+ 490.16223 227.2
[M]- 490.16333 227.2
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.