Metabolite 4'-OH-triamterene sulfate

Name

4'-OH-triamterene sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

7634CQ9ZJD

CAS number

Not Available

Weight

Average: 349.33
Monoisotopic: 349.059323036

Chemical Formula

C₁₂H₁₁N₇O₄S

InChI Key

UGLZTFAGJYBEIZ-UHFFFAOYSA-N

InChI

InChI=1S/C12H11N7O4S/c13-9-7(5-1-3-6(4-2-5)23-24(20,21)22)16-8-10(14)18-12(15)19-11(8)17-9/h1-4H,(H,20,21,22)(H6,13,14,15,17,18,19)

IUPAC Name

[4-(2,4,7-triaminopteridin-6-yl)phenyl]oxidanesulfonic acid

SMILES

[H]N([H])C1=NC(N([H])[H])=C2N=C(C(=NC2=N1)N([H])[H])C1=C([H])C([H])=C(OS(O)(=O)=O)C([H])=C1[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0009000000-893a34d77c0f4b69e7a4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-71c0665062c498dd81fa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0069000000-3aa0e17ab8ac27599100
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-806710dac154fed1064b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0h03-0091000000-04e4ee5988728b7b4758
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-114m-7496000000-8b6b37673e33d696a51a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	194.7830888	predicted	DarkChem Lite v0.1.0
[M-H]-	178.30885	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.3040888	predicted	DarkChem Lite v0.1.0
[M+H]+	180.66685	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.8230888	predicted	DarkChem Lite v0.1.0
[M+Na]+	187.54828	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties