CID 162999687

2-(4-hydroxy-3-methoxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C22H22O10
SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C22H22O10/c1-29-17-6-10(2-5-13(17)24)15-8-14(25)12-4-3-11(7-16(12)31-15)30-22-21(28)20(27)19(26)18(9-23)32-22/h2-8,18-24,26-28H,9H2,1H3/t18-,19-,20+,21-,22-/m1/s1
InChIKey
NLYFZLIBHUQEEA-QMCAAQAGSA-N
Compound name
2-(4-hydroxy-3-methoxyphenyl)-7-[(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

446.1213 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.12858 201.8
[M+Na]+ 469.11052 208.5
[M-H]- 445.11402 208.3
[M+NH4]+ 464.15512 205.7
[M+K]+ 485.08446 208.5
[M+H-H2O]+ 429.11856 192.1
[M+HCOO]- 491.11950 212.0
[M+CH3COO]- 505.13515 225.3
[M+Na-2H]- 467.09597 202.2
[M]+ 446.12075 205.4
[M]- 446.12185 205.4
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.