CID 455907

Chembl340574

Structural Information

Molecular Formula
C21H24O7
SMILES
CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC4CCCCO4
InChI
InChI=1S/C21H24O7/c1-12(22)25-19-17-14(9-7-13-8-10-15(23)26-18(13)17)28-21(2,3)20(19)27-16-6-4-5-11-24-16/h7-10,16,19-20H,4-6,11H2,1-3H3
InChIKey
XMUNEJRPCVXODW-UHFFFAOYSA-N
Compound name
[8,8-dimethyl-9-(oxan-2-yloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.1522 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.15948 188.7
[M+Na]+ 411.14142 195.3
[M-H]- 387.14492 198.5
[M+NH4]+ 406.18602 199.8
[M+K]+ 427.11536 197.1
[M+H-H2O]+ 371.14946 179.8
[M+HCOO]- 433.15040 200.4
[M+CH3COO]- 447.16605 221.1
[M+Na-2H]- 409.12687 193.2
[M]+ 388.15165 192.6
[M]- 388.15275 192.6
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.