Isosorbide-diglucuronide (C18H26O16)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	499.129346	218.2
[M+Na]+	521.111288	215.8
[M-H]-	497.114794	213.4
[M+NH4]+	516.155893	217.7
[M+K]+	537.085228	225.8
[M+H-H2O]+	481.119330	212.5
[M+HCOO]-	543.120271	219.9
[M+CH3COO]-	557.135921	224.3
[M+Na-2H]-	519.096736	233.9
[M]+	498.12152142	215.3
[M]-	498.12261858	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.129346

218.2

[M+Na]+

521.111288

215.8

[M-H]-

497.114794

213.4

[M+NH4]+

516.155893

217.7

[M+K]+

537.085228

225.8

[M+H-H2O]+

481.119330

212.5

[M+HCOO]-

543.120271

219.9

[M+CH3COO]-

557.135921

224.3

[M+Na-2H]-

519.096736

233.9

[M]+

498.12152142

215.3

[M]-

498.12261858

215.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Isosorbide-diglucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe