CID 14445195

6-[(2r,4r,5r,6r)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C21H20O8
SMILES
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O
InChI
InChI=1S/C21H20O8/c1-9-20(26)14(25)8-16(28-9)18-13(24)7-17-19(21(18)27)12(23)6-15(29-17)10-2-4-11(22)5-3-10/h2-7,9,14,16,20,22,24-27H,8H2,1H3/t9-,14-,16-,20+/m1/s1
InChIKey
NORMTIXLPBZOKX-WGDDEHRHSA-N
Compound name
6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1158 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12308 193.6
[M+Na]+ 423.10502 201.6
[M-H]- 399.10852 200.4
[M+NH4]+ 418.14962 199.8
[M+K]+ 439.07896 199.8
[M+H-H2O]+ 383.11306 184.8
[M+HCOO]- 445.11400 203.9
[M+CH3COO]- 459.12965 217.3
[M+Na-2H]- 421.09047 193.8
[M]+ 400.11525 194.0
[M]- 400.11635 194.0
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.