CID 455814

Chembl339833

Structural Information

Molecular Formula
C22H19ClO6
SMILES
CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C4=CC(=CC=C4)Cl)OC)C
InChI
InChI=1S/C22H19ClO6/c1-22(2)20(26-3)19(28-21(25)13-5-4-6-14(23)11-13)17-15(29-22)9-7-12-8-10-16(24)27-18(12)17/h4-11,19-20H,1-3H3
InChIKey
QBAFOIZSLVPHRY-UHFFFAOYSA-N
Compound name
(9-methoxy-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

414.087 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.09428 193.6
[M+Na]+ 437.07622 204.4
[M-H]- 413.07972 204.1
[M+NH4]+ 432.12082 206.6
[M+K]+ 453.05016 202.8
[M+H-H2O]+ 397.08426 185.2
[M+HCOO]- 459.08520 205.7
[M+CH3COO]- 473.10085 224.7
[M+Na-2H]- 435.06167 198.4
[M]+ 414.08645 202.9
[M]- 414.08755 202.9
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