CID 502066

3-(2,2-dimethyl-8-oxo-10-propyl-pyrano[2,3-h]chromen-5-yl)oxy-2,2-dimethyl-propanoic acid

Structural Information

Molecular Formula
C22H26O6
SMILES
CCCC1=CC(=O)OC2=CC(=C3C=CC(OC3=C12)(C)C)OCC(C)(C)C(=O)O
InChI
InChI=1S/C22H26O6/c1-6-7-13-10-17(23)27-16-11-15(26-12-21(2,3)20(24)25)14-8-9-22(4,5)28-19(14)18(13)16/h8-11H,6-7,12H2,1-5H3,(H,24,25)
InChIKey
DRUJJKWCLYHTSE-UHFFFAOYSA-N
Compound name
3-(2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl)oxy-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

386.17294 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18022 191.1
[M+Na]+ 409.16216 199.8
[M-H]- 385.16566 196.8
[M+NH4]+ 404.20676 203.9
[M+K]+ 425.13610 199.3
[M+H-H2O]+ 369.17020 184.2
[M+HCOO]- 431.17114 204.6
[M+CH3COO]- 445.18679 222.1
[M+Na-2H]- 407.14761 197.0
[M]+ 386.17239 199.5
[M]- 386.17349 199.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.