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

literature stripe

Patent stripe

patents stripe