CID 102000263

3-[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C26H28O14
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O
InChI
InChI=1S/C26H28O14/c1-9-17(31)20(34)24(40-25-21(35)18(32)14(30)8-36-25)26(37-9)39-23-19(33)16-13(29)6-12(28)7-15(16)38-22(23)10-2-4-11(27)5-3-10/h2-7,9,14,17-18,20-21,24-32,34-35H,8H2,1H3/t9-,14+,17-,18-,20+,21+,24+,25-,26-/m0/s1
InChIKey
HLPYRSVVUHDPSQ-PAQQOYNKSA-N
Compound name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.1479 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.15518 231.0
[M+Na]+ 587.13712 234.9
[M-H]- 563.14062 226.3
[M+NH4]+ 582.18172 232.4
[M+K]+ 603.11106 230.9
[M+H-H2O]+ 547.14516 223.1
[M+HCOO]- 609.14610 234.4
[M+CH3COO]- 623.16175 238.6
[M+Na-2H]- 585.12257 253.6
[M]+ 564.14735 240.7
[M]- 564.14845 240.7
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.