CID 466322

Gb-1a glucoside

Structural Information

Molecular Formula
C36H32O15
SMILES
C1[C@H](OC2=C(C1=O)C(=CC(=C2[C@@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C7=CC=C(C=C7)O
InChI
InChI=1S/C36H32O15/c37-13-25-30(44)32(46)33(47)36(51-25)50-24-12-21(43)26-20(42)11-22(14-1-5-16(38)6-2-14)48-35(26)28(24)29-31(45)27-19(41)9-18(40)10-23(27)49-34(29)15-3-7-17(39)8-4-15/h1-10,12,22,25,29-30,32-34,36-41,43-44,46-47H,11,13H2/t22-,25+,29-,30+,32-,33+,34+,36+/m0/s1
InChIKey
XDIGGNGQHOSYOL-CALYIKIKSA-N
Compound name
(2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

704.17413 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.18141 253.0
[M+Na]+ 727.16335 258.8
[M-H]- 703.16685 250.2
[M+NH4]+ 722.20795 255.6
[M+K]+ 743.13729 253.5
[M+H-H2O]+ 687.17139 244.9
[M+HCOO]- 749.17233 257.1
[M+CH3COO]- 763.18798 260.7
[M+Na-2H]- 725.14880 276.5
[M]+ 704.17358 270.1
[M]- 704.17468 270.1
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.