CID 169502048

Chlorthalidone-glucuronide

Structural Information

Molecular Formula
C20H19ClN2O10S
SMILES
C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)NC4C(C(C(C(O4)C(=O)O)O)O)O)O
InChI
InChI=1S/C20H19ClN2O10S/c21-11-6-5-8(20(30)10-4-2-1-3-9(10)17(27)22-20)7-12(11)34(31,32)23-18-15(26)13(24)14(25)16(33-18)19(28)29/h1-7,13-16,18,23-26,30H,(H,22,27)(H,28,29)
InChIKey
OXXHDLIAQFLDPP-UHFFFAOYSA-N
Compound name
6-[[2-chloro-5-(1-hydroxy-3-oxo-2H-isoindol-1-yl)phenyl]sulfonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

514.0449 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.05218 204.6
[M+Na]+ 537.03412 209.9
[M-H]- 513.03762 207.4
[M+NH4]+ 532.07872 209.5
[M+K]+ 553.00806 207.1
[M+H-H2O]+ 497.04216 201.0
[M+HCOO]- 559.04310 203.5
[M+CH3COO]- 573.05875 230.8
[M+Na-2H]- 535.01957 206.2
[M]+ 514.04435 206.7
[M]- 514.04545 206.7
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.