Structural Information

Molecular Formula
C25H26O8
SMILES
CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=O)CCC(C)(C)O)C4=CC(=C(C=C4O)O)O)O)C
InChI
InChI=1S/C25H26O8/c1-24(2,31)7-5-13-21(30)20-18(29)11-19-12(6-8-25(3,4)33-19)23(20)32-22(13)14-9-16(27)17(28)10-15(14)26/h6,8-11,26-29,31H,5,7H2,1-4H3
InChIKey
HENAAGIOPZLIKO-UHFFFAOYSA-N
Compound name
5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-2-(2,4,5-trihydroxyphenyl)pyrano[2,3-h]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

454.16278 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.17006 210.5
[M+Na]+ 477.15200 219.8
[M-H]- 453.15550 215.2
[M+NH4]+ 472.19660 218.0
[M+K]+ 493.12594 218.4
[M+H-H2O]+ 437.16004 202.6
[M+HCOO]- 499.16098 218.8
[M+CH3COO]- 513.17663 229.9
[M+Na-2H]- 475.13745 214.1
[M]+ 454.16223 216.3
[M]- 454.16333 216.3
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.