CID 101188403

7-[(2s,3r,4s,5s,6r)-3-[(2s,3r,4r)-4-[[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one

Structural Information

Molecular Formula
C31H38O17
SMILES
C1C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)C6=CC=CC=C6
InChI
InChI=1S/C31H38O17/c32-9-20-22(36)23(37)24(48-29-26(39)31(41,13-44-29)12-43-28-25(38)30(40,10-33)11-42-28)27(47-20)45-15-6-16(34)21-17(35)8-18(46-19(21)7-15)14-4-2-1-3-5-14/h1-7,18,20,22-29,32-34,36-41H,8-13H2/t18?,20-,22-,23+,24-,25+,26+,27-,28+,29+,30-,31-/m1/s1
InChIKey
OGHKMYABKJLKTL-XXIVRLONSA-N
Compound name
7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.2109 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.21818 247.5
[M+Na]+ 705.20012 249.9
[M-H]- 681.20362 245.0
[M+NH4]+ 700.24472 248.9
[M+K]+ 721.17406 254.2
[M+H-H2O]+ 665.20816 240.6
[M+HCOO]- 727.20910 250.4
[M+CH3COO]- 741.22475 254.1
[M+Na-2H]- 703.18557 264.3
[M]+ 682.21035 251.4
[M]- 682.21145 251.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.