CID 3045054

2,4-diiodo-1,3,5-tri-o-glucosyl benzene

Structural Information

Molecular Formula
C24H34I2O18
SMILES
C1=C(C(=C(C(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)I)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)I)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C24H34I2O18/c25-10-5(39-22-18(36)15(33)12(30)7(2-27)41-22)1-6(40-23-19(37)16(34)13(31)8(3-28)42-23)11(26)21(10)44-24-20(38)17(35)14(32)9(4-29)43-24/h1,7-9,12-20,22-24,27-38H,2-4H2/t7-,8-,9-,12-,13-,14-,15+,16+,17+,18-,19-,20-,22-,23-,24+/m1/s1
InChIKey
UUBAKRZNODDPMY-XPYJTHOPSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[2,4-diiodo-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

863.98346 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.99074 267.8
[M+Na]+ 886.97268 267.4
[M+NH4]+ 882.01728 267.2
[M+K]+ 902.94662 271.4
[M-H]- 862.97618 262.3
[M+Na-2H]- 884.95813 281.5
[M]+ 863.98291 265.9
[M]- 863.98401 265.9
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.