CID 5480987

Chembl269121

Structural Information

Molecular Formula
C23H28O6
SMILES
CCCC1=CC(=O)OC2=C(C(=C3C=CC(OC3=C12)(C)C)O)C(=O)C(C)(C)C(C)O
InChI
InChI=1S/C23H28O6/c1-7-8-13-11-15(25)28-20-16(13)19-14(9-10-22(3,4)29-19)18(26)17(20)21(27)23(5,6)12(2)24/h9-12,24,26H,7-8H2,1-6H3
InChIKey
CKYLXONSZBPDTG-UHFFFAOYSA-N
Compound name
5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.1886 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.19588 195.1
[M+Na]+ 423.17782 203.4
[M-H]- 399.18132 199.6
[M+NH4]+ 418.22242 206.9
[M+K]+ 439.15176 202.8
[M+H-H2O]+ 383.18586 188.9
[M+HCOO]- 445.18680 205.7
[M+CH3COO]- 459.20245 225.3
[M+Na-2H]- 421.16327 198.4
[M]+ 400.18805 202.0
[M]- 400.18915 202.0
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.