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 264.7
[M+Na]+ 886.97268 265.5
[M-H]- 862.97618 259.5
[M+NH4]+ 882.01728 264.3
[M+K]+ 902.94662 263.7
[M+H-H2O]+ 846.98072 259.7
[M+HCOO]- 908.98166 265.6
[M+CH3COO]- 922.99731 268.5
[M+Na-2H]- 884.95813 283.8
[M]+ 863.98291 262.4
[M]- 863.98401 262.4
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.