Metabolite dimesna

Name

dimesna

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

6Q2L2H0POF

CAS number

Not Available

Weight

Average: 282.36
Monoisotopic: 281.936022738

Chemical Formula

C₄H₁₀O₆S₄

InChI Key

BYUKOOOZTSTOOH-UHFFFAOYSA-N

InChI

InChI=1S/C4H10O6S4/c5-13(6,7)3-1-11-12-2-4-14(8,9)10/h1-4H2,(H,5,6,7)(H,8,9,10)

IUPAC Name

2-[(2-sulfoethyl)disulfanyl]ethane-1-sulfonic acid

SMILES

OS(=O)(=O)CCSSCCS(O)(=O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000t-0940000000-5d83f1496796836a07ff
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0089-0790000000-9231c84a22782b3ee5c0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000x-7900000000-ff00878bddc1cc75c887
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9400000000-2fd3b9bec2ad9d41235b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001j-9100000000-9b269ee458301067da1f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-9000000000-99f2a3968a1555761183

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	160.4716315	predicted	DarkChem Lite v0.1.0
[M-H]-	160.2928315	predicted	DarkChem Lite v0.1.0
[M-H]-	142.18492	predicted	DeepCCS 1.0 (2019)
[M+H]+	146.01225	predicted	DeepCCS 1.0 (2019)
[M+Na]+	155.23051	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties