CID 455818

Chembl339905

Structural Information

Molecular Formula
C23H22O6
SMILES
CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OCC4=CC=CC=C4
InChI
InChI=1S/C23H22O6/c1-14(24)27-21-19-17(11-9-16-10-12-18(25)28-20(16)19)29-23(2,3)22(21)26-13-15-7-5-4-6-8-15/h4-12,21-22H,13H2,1-3H3
InChIKey
BZRPIFDSLPXSTO-UHFFFAOYSA-N
Compound name
(8,8-dimethyl-2-oxo-9-phenylmethoxy-9,10-dihydropyrano[2,3-f]chromen-10-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.14163 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.14891 192.5
[M+Na]+ 417.13085 201.2
[M-H]- 393.13435 202.4
[M+NH4]+ 412.17545 204.9
[M+K]+ 433.10479 200.5
[M+H-H2O]+ 377.13889 182.8
[M+HCOO]- 439.13983 208.6
[M+CH3COO]- 453.15548 222.8
[M+Na-2H]- 415.11630 197.7
[M]+ 394.14108 199.0
[M]- 394.14218 199.0
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.