CID 15378351

7-[(2r,3r,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C22H23NO11
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)N)O)O)O
InChI
InChI=1S/C22H23NO11/c1-31-12-4-8(2-3-10(12)25)21-20(30)18(28)15-11(26)5-9(6-13(15)33-21)32-22-16(23)19(29)17(27)14(7-24)34-22/h2-6,14,16-17,19,22,24-27,29-30H,7,23H2,1H3/t14-,16-,17-,19-,22+/m1/s1
InChIKey
PDOICZRLIROUNN-AOMQBQPUSA-N
Compound name
7-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.1271 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.13438 211.6
[M+Na]+ 500.11632 217.9
[M-H]- 476.11982 216.8
[M+NH4]+ 495.16092 213.2
[M+K]+ 516.09026 218.6
[M+H-H2O]+ 460.12436 201.6
[M+HCOO]- 522.12530 220.4
[M+CH3COO]- 536.14095 235.4
[M+Na-2H]- 498.10177 209.9
[M]+ 477.12655 214.3
[M]- 477.12765 214.3
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.