CID 102064905

7-[(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]oxy-5-hydroxy-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]3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC=C(C=C6)OC)O)CO)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C34H42O19/c1-12-23(39)26(42)29(45)32(47-12)52-31-28(44)25(41)21(11-36)51-34(31)53-30-27(43)24(40)20(10-35)50-33(30)48-15-7-16(37)22-17(38)9-18(49-19(22)8-15)13-3-5-14(46-2)6-4-13/h3-9,12,20-21,23-37,39-45H,10-11H2,1-2H3/t12-,20+,21+,23-,24+,25+,26+,27-,28-,29+,30+,31+,32-,33+,34-/m0/s1
InChIKey
NSHODVPTAXCSGW-ITHKCGJZSA-N
Compound name
7-[(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]oxy-5-hydroxy-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

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.23934 262.8
[M+Na]+ 777.22128 265.7
[M-H]- 753.22478 258.7
[M+NH4]+ 772.26588 264.1
[M+K]+ 793.19522 262.4
[M+H-H2O]+ 737.22932 258.5
[M+HCOO]- 799.23026 265.4
[M+CH3COO]- 813.24591 268.8
[M+Na-2H]- 775.20673 287.9
[M]+ 754.23151 272.0
[M]- 754.23261 272.0
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.