CID 169501792

Dehydrated 67m-1-glucuronide

Structural Information

Molecular Formula
C22H22N2O9S
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.1046 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.11188 201.7
[M+Na]+ 513.09382 208.4
[M+NH4]+ 508.13842 200.1
[M+K]+ 529.06776 205.0
[M-H]- 489.09732 194.7
[M+Na-2H]- 511.07927 198.9
[M]+ 490.10405 199.6
[M]- 490.10515 199.6
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.