CID 162888575

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

Structural Information

Molecular Formula
C33H40O21
SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C33H40O21/c34-6-16-23(42)27(46)31(54-33-29(48)26(45)22(41)18(8-36)53-33)30(50-16)20-12(39)5-15-19(24(20)43)11(38)4-14(49-15)9-1-2-13(10(37)3-9)51-32-28(47)25(44)21(40)17(7-35)52-32/h1-5,16-18,21-23,25-37,39-48H,6-8H2/t16-,17-,18-,21-,22-,23-,25+,26+,27+,28-,29-,30+,31-,32-,33+/m1/s1
InChIKey
RQSYXJLWNNTQIE-QPCXLFDESA-N
Compound name
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.20624 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.213516 259.3
[M+Na]+ 795.195458 262.5
[M-H]- 771.198964 255.6
[M+NH4]+ 790.240063 260.9
[M+K]+ 811.169398 260.6
[M+H-H2O]+ 755.203500 256.8
[M+HCOO]- 817.204441 262.2
[M+CH3COO]- 831.220091 265.7
[M+Na-2H]- 793.180906 285.5
[M]+ 772.20569142 267.5
[M]- 772.20678858 267.5
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.