CID 101036570

3-[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C33H40O22
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C(=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
InChI
InChI=1S/C33H40O22/c1-8-18(39)25(46)30(55-32-27(48)24(45)21(42)16(7-35)53-32)33(49-8)54-29-22(43)17-11(36)4-10(50-31-26(47)23(44)20(41)15(6-34)52-31)5-14(17)51-28(29)9-2-12(37)19(40)13(38)3-9/h2-5,8,15-16,18,20-21,23-27,30-42,44-48H,6-7H2,1H3/t8-,15+,16+,18-,20+,21+,23-,24-,25+,26+,27+,30+,31+,32-,33-/m0/s1
InChIKey
AGCJXRMKEHRGIH-YBAQHRTESA-N
Compound name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.2011 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.208376 262.1
[M+Na]+ 811.190318 265.5
[M-H]- 787.193824 258.9
[M+NH4]+ 806.234923 263.8
[M+K]+ 827.164258 263.1
[M+H-H2O]+ 771.198360 260.3
[M+HCOO]- 833.199301 265.1
[M+CH3COO]- 847.214951 268.5
[M+Na-2H]- 809.175766 288.6
[M]+ 788.20055142 270.1
[M]- 788.20164858 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.