CID 169502072

Gliclazide metabolite mh-1-glucuronide, at 7 position

Structural Information

Molecular Formula
C21H29N3O10S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2C[C@H]3CC(C[C@H]3C2)OC4C(C(C(C(O4)C(=O)O)O)O)O
InChI
InChI=1S/C21H29N3O10S/c1-10-2-4-14(5-3-10)35(31,32)23-21(30)22-24-8-11-6-13(7-12(11)9-24)33-20-17(27)15(25)16(26)18(34-20)19(28)29/h2-5,11-13,15-18,20,25-27H,6-9H2,1H3,(H,28,29)(H2,22,23,30)/t11-,12+,13?,15?,16?,17?,18?,20?
InChIKey
QBPQSVBZDNLCMX-XWRDMOHISA-N
Compound name
6-[[(3aS,6aR)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.15735 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.16463 209.5
[M+Na]+ 538.14657 210.4
[M+NH4]+ 533.19117 209.9
[M+K]+ 554.12051 214.9
[M-H]- 514.15007 208.8
[M+Na-2H]- 536.13202 206.3
[M]+ 515.15680 208.7
[M]- 515.15790 208.7
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.