CID 228561

5456-71-3

Structural Information

Molecular Formula
C27H28O6
SMILES
CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)OC)OC)C=CC(O2)(C)C)C
InChI
InChI=1S/C27H28O6/c1-15(2)7-9-17-23(28)22-24(29)19(16-8-10-20(30-5)21(13-16)31-6)14-32-26(22)18-11-12-27(3,4)33-25(17)18/h7-8,10-14,28H,9H2,1-6H3
InChIKey
LQYJACCCVUEHFD-UHFFFAOYSA-N
Compound name
3-(3,4-dimethoxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

448.1886 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.19588 210.8
[M+Na]+ 471.17782 220.7
[M-H]- 447.18132 220.1
[M+NH4]+ 466.22242 221.1
[M+K]+ 487.15176 218.9
[M+H-H2O]+ 431.18586 201.1
[M+HCOO]- 493.18680 225.1
[M+CH3COO]- 507.20245 236.0
[M+Na-2H]- 469.16327 212.4
[M]+ 448.18805 219.5
[M]- 448.18915 219.5
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.