CID 90657396

1-(4-hydroxyphenyl)-3-(2,4,6-trihydroxy-3-((2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)phenyl)propane-1,3-dione

Structural Information

Molecular Formula
C21H22O11
SMILES
C1=CC(=CC=C1C(=O)CC(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
InChI
InChI=1S/C21H22O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)11(25)5-10(24)8-1-3-9(23)4-2-8/h1-4,6,14,17,19-23,26-31H,5,7H2/t14-,17-,19+,20-,21+/m1/s1
InChIKey
GCEHZSFCBPUADZ-VJXVFPJBSA-N
Compound name
1-(4-hydroxyphenyl)-3-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

450.1162 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.12348 200.2
[M+Na]+ 473.10542 203.8
[M-H]- 449.10892 200.8
[M+NH4]+ 468.15002 201.9
[M+K]+ 489.07936 203.0
[M+H-H2O]+ 433.11346 191.9
[M+HCOO]- 495.11440 206.0
[M+CH3COO]- 509.13005 222.8
[M+Na-2H]- 471.09087 194.3
[M]+ 450.11565 198.4
[M]- 450.11675 198.4
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

patents stripe