CID 101192439

3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5,6,7-triol

Structural Information

Molecular Formula
C21H21O13
SMILES
C1=C(C=C(C(=C1O)O)O)C2=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
InChI
InChI=1S/C21H20O13/c22-5-13-17(29)18(30)19(31)21(34-13)33-12-3-7-11(4-10(25)16(28)14(7)26)32-20(12)6-1-8(23)15(27)9(24)2-6/h1-4,13,17-19,21-22,29-31H,5H2,(H5-,23,24,25,26,27,28)/p+1/t13-,17-,18+,19-,21-/m1/s1
InChIKey
AHZRLDWIGPWRSX-WXPOUNOZSA-O
Compound name
3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5,6,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.0982 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.10548 211.0
[M+Na]+ 504.08742 218.0
[M-H]- 480.09092 206.0
[M+NH4]+ 499.13202 213.9
[M+K]+ 520.06136 213.3
[M+H-H2O]+ 464.09546 203.2
[M+HCOO]- 526.09640 216.4
[M+CH3COO]- 540.11205 220.5
[M+Na-2H]- 502.07287 234.6
[M]+ 481.09765 231.9
[M]- 481.09875 231.9
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.