Metabolite Carboxygliclazide

Name

Carboxygliclazide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

76FTS44XK2

CAS number

Not Available

Weight

Average: 353.393
Monoisotopic: 353.104541423

Chemical Formula

C₁₅H₁₉N₃O₅S

InChI Key

DSNDPTBTZSQWJS-TXEJJXNPSA-N

InChI

InChI=1S/C15H19N3O5S/c19-14(20)10-4-6-13(7-5-10)24(22,23)17-15(21)16-18-8-11-2-1-3-12(11)9-18/h4-7,11-12H,1-3,8-9H2,(H,19,20)(H2,16,17,21)/t11-,12+

IUPAC Name

4-[({[(3aR,6aS)-octahydrocyclopenta[c]pyrrol-2-yl]carbamoyl}amino)sulfonyl]benzoic acid

SMILES

[H][C@@]12CCC[C@]1([H])CN(C2)NC(=O)NS(=O)(=O)C1=CC=C(C=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0609000000-37e36de86735966e3c4e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0029000000-112380a0e5c3088ae189
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0w39-0916000000-91dd022132153a534095
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0390000000-881d5c555790c4988b28
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0r01-1973000000-b27bd7c94fd96df1ad4e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fmi-9441000000-0ed8160a74d461d30233

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	175.76225	predicted	DeepCCS 1.0 (2019)
[M+H]+	178.15794	predicted	DeepCCS 1.0 (2019)
[M+Na]+	184.76418	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties