CID 455815

Chembl339071

Structural Information

Molecular Formula
C28H23ClO6
SMILES
CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C4=CC(=CC=C4)Cl)OCC5=CC=CC=C5)C
InChI
InChI=1S/C28H23ClO6/c1-28(2)26(32-16-17-7-4-3-5-8-17)25(34-27(31)19-9-6-10-20(29)15-19)23-21(35-28)13-11-18-12-14-22(30)33-24(18)23/h3-15,25-26H,16H2,1-2H3
InChIKey
JGSVTANDXXUMNL-UHFFFAOYSA-N
Compound name
(8,8-dimethyl-2-oxo-9-phenylmethoxy-9,10-dihydropyrano[2,3-f]chromen-10-yl) 3-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

490.11832 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.12560 217.9
[M+Na]+ 513.10754 227.0
[M-H]- 489.11104 230.5
[M+NH4]+ 508.15214 226.7
[M+K]+ 529.08148 224.4
[M+H-H2O]+ 473.11558 206.5
[M+HCOO]- 535.11652 228.7
[M+CH3COO]- 549.13217 226.9
[M+Na-2H]- 511.09299 221.0
[M]+ 490.11777 226.0
[M]- 490.11887 226.0
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.