CID 157009764

6-[(3r,4s,6s)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C21H18O9
SMILES
C[C@H]1C(=O)[C@H]([C@H](C(O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O
InChI
InChI=1S/C21H18O9/c1-8-17(25)19(27)20(28)21(29-8)16-12(24)7-14-15(18(16)26)11(23)6-13(30-14)9-2-4-10(22)5-3-9/h2-8,19-22,24,26-28H,1H3/t8-,19+,20+,21?/m0/s1
InChIKey
FBACKRBXYOUJQQ-PFQBAWLCSA-N
Compound name
6-[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-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

414.0951 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.10238 195.5
[M+Na]+ 437.08432 204.2
[M-H]- 413.08782 202.6
[M+NH4]+ 432.12892 201.1
[M+K]+ 453.05826 202.9
[M+H-H2O]+ 397.09236 186.6
[M+HCOO]- 459.09330 206.0
[M+CH3COO]- 473.10895 221.0
[M+Na-2H]- 435.06977 195.2
[M]+ 414.09455 197.1
[M]- 414.09565 197.1
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.