Metabolite Carboxylifosfamide

Name

Carboxylifosfamide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

FT23DMV6R4

CAS number

Not Available

Weight

Average: 293.085
Monoisotopic: 292.014648904

Chemical Formula

C₇H₁₅Cl₂N₂O₄P

InChI Key

DNDBVHDNSYHKLI-UHFFFAOYSA-N

InChI

InChI=1S/C7H15Cl2N2O4P/c8-2-4-10-16(14,11-5-3-9)15-6-1-7(12)13/h1-6H2,(H,12,13)(H2,10,11,14)

IUPAC Name

3-({bis[(2-chloroethyl)amino]phosphoryl}oxy)propanoic acid

SMILES

OC(=O)CCOP(=O)(NCCCl)NCCCl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05tf-1890000000-2eff8b9169eef6666cd3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-1090000000-996b7e887bcca41e9c9b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-9ee6b91682ef291d0d14
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1920000000-e01b8c6d1965c65f46e0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-015i-0930000000-ecabb13e673cbd4ef6fa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-4900000000-2dadcf29c578eb8c8068
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-e41bb5a45d4fe085a51e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	157.2109179	predicted	DarkChem Lite v0.1.0
[M-H]-	153.0742	predicted	DeepCCS 1.0 (2019)
[M+H]+	157.7430179	predicted	DarkChem Lite v0.1.0
[M+H]+	155.4322	predicted	DeepCCS 1.0 (2019)
[M+Na]+	157.1138179	predicted	DarkChem Lite v0.1.0
[M+Na]+	162.23753	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties