Metabolite L-ifosfamide

Name

L-ifosfamide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 339.58
Monoisotopic: 338.0120625

Chemical Formula

C₉H₁₈Cl₃N₂O₃P

InChI Key

RAXABQCFPAWRSY-AHMWTOSDSA-N

InChI

InChI=1S/C9H18Cl3N2O3P/c10-2-5-13(6-3-11)18(16)14(7-4-12)9(15)1-8-17-18/h9,15H,1-8H2/t9?,18-/m0/s1

IUPAC Name

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

SMILES

[H]C([H])(Cl)C([H])([H])N(C([H])([H])C([H])([H])Cl)[P@]1(=O)OC([H])([H])C([H])([H])C([H])(O)N1C([H])([H])C([H])([H])Cl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0009000000-89bacffc280cee6d1728
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-2829000000-1ca77d5b70d41f2331f3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-dac9bf7e98f6bb8e5dbe
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-9420000000-0d6b98c64acc0cbe713a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f79-0319000000-575ef6748f3b60989b84
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-9700000000-8d67d6b90930bba3416d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	160.18999	predicted	DeepCCS 1.0 (2019)
[M+H]+	162.08539	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.16344	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties