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]+ 864.990736 264.7
[M+Na]+ 886.972678 265.5
[M-H]- 862.976184 259.5
[M+NH4]+ 882.017283 264.3
[M+K]+ 902.946618 263.7
[M+H-H2O]+ 846.980720 259.7
[M+HCOO]- 908.981661 265.6
[M+CH3COO]- 922.997311 268.5
[M+Na-2H]- 884.958126 283.8
[M]+ 863.98291142 262.4
[M]- 863.98400858 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.