Dehydrated 67m-1-glucuronide (C22H22N2O9S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(=C)C)C#N)C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O

InChI

InChI=1S/C22H22N2O9S/c1-9(2)8-31-13-5-4-11(6-12(13)7-23)19-24-10(3)18(34-19)21(30)33-22-16(27)14(25)15(26)17(32-22)20(28)29/h4-6,14-17,22,25-27H,1,8H2,2-3H3,(H,28,29)

InChIKey

AUEVZOHYMWHNQD-UHFFFAOYSA-N

Compound name

6-[2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]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]+	491.111876	214.7
[M+Na]+	513.093818	221.0
[M-H]-	489.097324	217.8
[M+NH4]+	508.138423	217.9
[M+K]+	529.067758	218.6
[M+H-H2O]+	473.101860	201.4
[M+HCOO]-	535.102801	217.9
[M+CH3COO]-	549.118451	238.9
[M+Na-2H]-	511.079266	206.6
[M]+	490.10405142	213.1
[M]-	490.10514858	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.111876

214.7

[M+Na]+

513.093818

221.0

[M-H]-

489.097324

217.8

[M+NH4]+

508.138423

217.9

[M+K]+

529.067758

218.6

[M+H-H2O]+

473.101860

201.4

[M+HCOO]-

535.102801

217.9

[M+CH3COO]-

549.118451

238.9

[M+Na-2H]-

511.079266

206.6

[M]+

490.10405142

213.1

[M]-

490.10514858

213.1

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

Dehydrated 67m-1-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe