Metabolite 4-Hydroxyifosfamide

Name

4-Hydroxyifosfamide

Description

Not Available

Structure

Similar Structures

Synonyms

4-Hydroxyisophosphamide

External IDs

ASTA-6569

UNII

ARX5AJ985I

CAS number

50892-10-9

Weight

Average: 277.085
Monoisotopic: 276.019734282

Chemical Formula

C₇H₁₅Cl₂N₂O₃P

InChI Key

JHUJMHKRHQPBRG-UHFFFAOYSA-N

InChI

InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)

IUPAC Name

3-(2-chloroethyl)-2-[(2-chloroethyl)amino]-4-hydroxy-1,3,2lambda5-oxazaphosphinan-2-one

SMILES

OC1CCOP(=O)(NCCCl)N1CCCl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-054o-4490000000-68b33a81b7ed61042169
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0390000000-4d1642c992fe53c82887
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-4383c9fe218401617a1f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0970000000-619c5b8d5b86ea1280b2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-1690000000-12cf6d6230e93a3ef235
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-9300000000-d783ae57ff3f52a3229c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fr-2900000000-da6f8e14f280897c2492

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	147.651108	predicted	DarkChem Lite v0.1.0
[M-H]-	145.81456	predicted	DeepCCS 1.0 (2019)
[M+H]+	148.086708	predicted	DarkChem Lite v0.1.0
[M+H]+	148.18864	predicted	DeepCCS 1.0 (2019)
[M+Na]+	147.751808	predicted	DarkChem Lite v0.1.0
[M+Na]+	155.92824	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties