CID 101192438

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

Structural Information

Molecular Formula
C21H21O12
SMILES
C1=CC(=C(C=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)O
InChI
InChI=1S/C21H20O12/c22-6-14-17(28)18(29)19(30)21(33-14)32-13-4-8-12(5-11(25)16(27)15(8)26)31-20(13)7-1-2-9(23)10(24)3-7/h1-5,14,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t14-,17-,18+,19-,21-/m1/s1
InChIKey
WCDLLXMXLHQESZ-FKRBRYKNSA-O
Compound name
2-(3,4-dihydroxyphenyl)-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

465.1033 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.11058 208.4
[M+Na]+ 488.09252 213.3
[M-H]- 464.09602 210.5
[M+NH4]+ 483.13712 208.6
[M+K]+ 504.06646 208.0
[M+H-H2O]+ 448.10056 201.5
[M+HCOO]- 510.10150 212.2
[M+CH3COO]- 524.11715 217.3
[M+Na-2H]- 486.07797 209.6
[M]+ 465.10275 208.2
[M]- 465.10385 208.2
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.