CID 162998470

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

Structural Information

Molecular Formula
C22H24O11
SMILES
COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C22H24O11/c1-30-10-5-12(25)18-13(26)7-14(31-16(18)6-10)9-2-3-11(24)15(4-9)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1
InChIKey
IPTSFJJEEHGVCY-YMTXFHFDSA-N
Compound name
(2S)-5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.13187 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.13915 205.8
[M+Na]+ 487.12109 210.5
[M-H]- 463.12459 210.3
[M+NH4]+ 482.16569 208.2
[M+K]+ 503.09503 211.1
[M+H-H2O]+ 447.12913 196.5
[M+HCOO]- 509.13007 211.6
[M+CH3COO]- 523.14572 228.8
[M+Na-2H]- 485.10654 203.8
[M]+ 464.13132 206.9
[M]- 464.13242 206.9
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.