CID 102064906

8-[(2s,3r,4s,5s,6r)-3-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C34H42O19
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)OC)O)O)CO)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C34H42O19/c1-11-22(40)25(43)28(46)33(48-11)53-32-27(45)24(42)19(10-36)51-34(32)52-31-26(44)23(41)18(9-35)50-30(31)21-15(38)7-14(37)20-16(39)8-17(49-29(20)21)12-3-5-13(47-2)6-4-12/h3-8,11,18-19,22-28,30-38,40-46H,9-10H2,1-2H3/t11-,18+,19+,22-,23+,24+,25+,26-,27-,28+,30-,31+,32+,33-,34-/m0/s1
InChIKey
AQRHLFGVMFUVHW-QALJXHAISA-N
Compound name
8-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.23206 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.23934 261.1
[M+Na]+ 777.22128 264.5
[M-H]- 753.22478 257.3
[M+NH4]+ 772.26588 262.7
[M+K]+ 793.19522 261.3
[M+H-H2O]+ 737.22932 257.5
[M+HCOO]- 799.23026 264.1
[M+CH3COO]- 813.24591 267.5
[M+Na-2H]- 775.20673 287.0
[M]+ 754.23151 270.9
[M]- 754.23261 270.9
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.