Metabolite Alcophosphamide

Name

Alcophosphamide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

X3CP3B98PL

CAS number

Not Available

Weight

Average: 279.101
Monoisotopic: 278.035384346

Chemical Formula

C₇H₁₇Cl₂N₂O₃P

InChI Key

BZGFIGVSVQRQBJ-UHFFFAOYSA-N

InChI

InChI=1S/C7H17Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h12H,1-7H2,(H2,10,13)

IUPAC Name

3-({amino[bis(2-chloroethyl)amino]phosphoryl}oxy)propan-1-ol

SMILES

NP(=O)(OCCCO)N(CCCl)CCCl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-01r6-4940000000-44137bb9687171ae5e54
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-2090000000-e4a4d2a789b5c2cead1b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002o-0790000000-30d822080d8298219571
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-5390000000-8b5d071351559b75eaeb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0920000000-b8d0d8aa0a05c9775f91
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fr-9000000000-b4f1590bf3ece9f23471
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9300000000-d07fb6315770daaeac93

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	156.6751647	predicted	DarkChem Lite v0.1.0
[M-H]-	148.48048	predicted	DeepCCS 1.0 (2019)
[M+H]+	156.9594647	predicted	DarkChem Lite v0.1.0
[M+H]+	151.14235	predicted	DeepCCS 1.0 (2019)
[M+Na]+	156.6812647	predicted	DarkChem Lite v0.1.0
[M+Na]+	158.77759	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties