CID 455805

Chembl129910

Structural Information

Molecular Formula
C21H17ClO6
SMILES
CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C4=CC(=CC=C4)Cl)O)C
InChI
InChI=1S/C21H17ClO6/c1-21(2)19(24)18(27-20(25)12-4-3-5-13(22)10-12)16-14(28-21)8-6-11-7-9-15(23)26-17(11)16/h3-10,18-19,24H,1-2H3
InChIKey
YRPMCYJIXPHPFF-UHFFFAOYSA-N
Compound name
(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) 3-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

400.07138 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.07866 189.2
[M+Na]+ 423.06060 200.1
[M-H]- 399.06410 198.5
[M+NH4]+ 418.10520 202.1
[M+K]+ 439.03454 197.8
[M+H-H2O]+ 383.06864 181.4
[M+HCOO]- 445.06958 200.1
[M+CH3COO]- 459.08523 200.2
[M+Na-2H]- 421.04605 194.2
[M]+ 400.07083 196.5
[M]- 400.07193 196.5
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

patents stripe