Metabolite 4,5-Desisopropylidene topiramate

Name

4,5-Desisopropylidene topiramate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

0KP2WFO28K

CAS number

Not Available

Weight

Average: 299.29
Monoisotopic: 299.067487685

Chemical Formula

C₉H₁₇NO₈S

InChI Key

CKFVNUZYZFRVCR-JAKMQLQISA-N

InChI

InChI=1S/C9H17NO8S/c1-8(2)17-7-6(12)5(11)3-15-9(7,18-8)4-16-19(10,13)14/h5-7,11-12H,3-4H2,1-2H3,(H2,10,13,14)/t5-,6-,7+,9+/m1/s1

IUPAC Name

[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate

SMILES

[H][C@@]12OC(C)(C)O[C@]1(COS(N)(=O)=O)OC[C@@]([H])(O)[C@@]2([H])O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0039000000-3ea71893853cdc1a9bfc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000b-0590000000-45bb810920ab71aceec3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0196000000-6ba2303dcf99b0b8aae6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-7190000000-f71af9511ae0c38c732f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0007-0590000000-68e282e4169727d76372
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4j-9020000000-b9c1d695be5f7fb3b564

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	167.6504373	predicted	DarkChem Lite v0.1.0
[M-H]-	161.32228	predicted	DeepCCS 1.0 (2019)
[M+H]+	169.2288373	predicted	DarkChem Lite v0.1.0
[M+H]+	164.58284	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.5291373	predicted	DarkChem Lite v0.1.0
[M+Na]+	173.30945	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties