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
2
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 214.7
[M+Na]+ 513.09382 221.0
[M-H]- 489.09732 217.8
[M+NH4]+ 508.13842 217.9
[M+K]+ 529.06776 218.6
[M+H-H2O]+ 473.10186 201.4
[M+HCOO]- 535.10280 217.9
[M+CH3COO]- 549.11845 238.9
[M+Na-2H]- 511.07927 206.6
[M]+ 490.10405 213.1
[M]- 490.10515 213.1
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.