CID 169502004

Gliclazide metabolite mh-1-glucuronide, at 6 position

Structural Information

Molecular Formula
C21H29N3O10S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCC(C3C2)OC4C(C(C(C(O4)C(=O)O)O)O)O
InChI
InChI=1S/C21H29N3O10S/c1-10-2-5-12(6-3-10)35(31,32)23-21(30)22-24-8-11-4-7-14(13(11)9-24)33-20-17(27)15(25)16(26)18(34-20)19(28)29/h2-3,5-6,11,13-18,20,25-27H,4,7-9H2,1H3,(H,28,29)(H2,22,23,30)
InChIKey
NGQBWMLGJIIYTO-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
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 208.4
[M+Na]+ 538.14657 208.4
[M-H]- 514.15007 212.3
[M+NH4]+ 533.19117 212.8
[M+K]+ 554.12051 208.6
[M+H-H2O]+ 498.15461 204.1
[M+HCOO]- 560.15555 212.2
[M+CH3COO]- 574.17120 238.4
[M+Na-2H]- 536.13202 205.8
[M]+ 515.15680 207.6
[M]- 515.15790 207.6
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.