CID 163000025

2-(4-methoxyphenyl)-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C22H22O9
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C22H22O9/c1-28-12-8-6-11(7-9-12)20-21(16(24)13-4-2-3-5-14(13)29-20)31-22-19(27)18(26)17(25)15(10-23)30-22/h2-9,15,17-19,22-23,25-27H,10H2,1H3/t15-,17-,18+,19-,22+/m1/s1
InChIKey
CXAPKJYBBQEZLT-LNBCOLIQSA-N
Compound name
2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.12637 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.13365 198.7
[M+Na]+ 453.11559 205.4
[M-H]- 429.11909 206.1
[M+NH4]+ 448.16019 203.8
[M+K]+ 469.08953 204.9
[M+H-H2O]+ 413.12363 188.9
[M+HCOO]- 475.12457 210.3
[M+CH3COO]- 489.14022 222.9
[M+Na-2H]- 451.10104 199.8
[M]+ 430.12582 202.0
[M]- 430.12692 202.0
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.