CID 23250947

2-(4-hydroxyphenyl)-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5,6,7-triol

Structural Information

Molecular Formula
C21H21O11
SMILES
C1=CC(=CC=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C21H20O11/c22-7-14-17(27)18(28)19(29)21(32-14)31-13-5-10-12(6-11(24)16(26)15(10)25)30-20(13)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t14-,17-,18+,19-,21-/m1/s1
InChIKey
XLFIHBGWQPLWMM-FKRBRYKNSA-O
Compound name
2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5,6,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.1084 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.11568 205.1
[M+Na]+ 472.09762 210.2
[M-H]- 448.10112 208.2
[M+NH4]+ 467.14222 206.5
[M+K]+ 488.07156 204.3
[M+H-H2O]+ 432.10566 198.3
[M+HCOO]- 494.10660 210.4
[M+CH3COO]- 508.12225 214.4
[M+Na-2H]- 470.08307 207.0
[M]+ 449.10785 204.6
[M]- 449.10895 204.6
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.