CID 10573935

3,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxy-4h-1-benzopyran-4-one

Structural Information

Molecular Formula
C22H24O8
SMILES
CC(CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3OC)OC)O)O)O)CO
InChI
InChI=1S/C22H24O8/c1-11(10-23)4-5-12-8-13(6-7-14(12)24)20-19(27)18(26)17-16(30-20)9-15(25)21(28-2)22(17)29-3/h6-9,11,23-25,27H,4-5,10H2,1-3H3
InChIKey
QKQBCMSTNUQLPW-UHFFFAOYSA-N
Compound name
3,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.14713 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.15441 197.1
[M+Na]+ 439.13635 205.3
[M-H]- 415.13985 201.3
[M+NH4]+ 434.18095 204.9
[M+K]+ 455.11029 203.4
[M+H-H2O]+ 399.14439 188.6
[M+HCOO]- 461.14533 211.6
[M+CH3COO]- 475.16098 222.9
[M+Na-2H]- 437.12180 196.7
[M]+ 416.14658 204.4
[M]- 416.14768 204.4
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.