CID 169501832

Isosorbide-diglucuronide

Structural Information

Molecular Formula
C18H26O16
SMILES
C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)OC3C(C(C(C(O3)C(=O)O)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O
InChI
InChI=1S/C18H26O16/c19-5-7(21)13(15(25)26)33-17(9(5)23)31-3-1-29-12-4(2-30-11(3)12)32-18-10(24)6(20)8(22)14(34-18)16(27)28/h3-14,17-24H,1-2H2,(H,25,26)(H,27,28)/t3-,4+,5?,6?,7?,8?,9?,10?,11-,12-,13?,14?,17?,18?/m1/s1
InChIKey
CWXPRCJBEXMQLN-YWUVSDOVSA-N
Compound name
6-[[(3S,3aR,6R,6aR)-6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

498.12207 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.12935 218.2
[M+Na]+ 521.11129 215.8
[M-H]- 497.11479 213.4
[M+NH4]+ 516.15589 217.7
[M+K]+ 537.08523 225.8
[M+H-H2O]+ 481.11933 212.5
[M+HCOO]- 543.12027 219.9
[M+CH3COO]- 557.13592 224.3
[M+Na-2H]- 519.09674 233.9
[M]+ 498.12152 215.3
[M]- 498.12262 215.3
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.