Metabolite 4-Ketocyclophosphamide

Name
4-Ketocyclophosphamide
Description
Not Available
Structure
Synonyms
Not Available
UNII
N9DU5QVF19
CAS number
Not Available
Weight
Average: 275.069
Monoisotopic: 274.004084218
Chemical Formula
C7H13Cl2N2O3P
InChI Key
VBMZHOCORXMDJU-UHFFFAOYSA-N
InChI
InChI=1S/C7H13Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h1-6H2,(H,10,12,13)
IUPAC Name
2-[bis(2-chloroethyl)amino]-1,3,2lambda5-oxazaphosphinane-2,4-dione
SMILES
ClCCN(CCCl)P1(=O)NC(=O)CCO1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01q0-3960000000-d4ee69c4b1af29ee0b79
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-0490000000-0add71ff6bd160bce423
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0190000000-a4bf6cd8b1f7d97a2d54
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06ur-5920000000-edd462bc4c2a65be78e6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00e9-4390000000-3f1223d663ff7bddacb7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-9000000000-af17cee07132c6c3ac76
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9720000000-e66c5861cf9169208164
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-149.6777578
predicted
DarkChem Lite v0.1.0
[M-H]-149.34651
predicted
DeepCCS 1.0 (2019)
[M+H]+149.0314578
predicted
DarkChem Lite v0.1.0
[M+H]+152.9441
predicted
DeepCCS 1.0 (2019)
[M+Na]+149.7323578
predicted
DarkChem Lite v0.1.0
[M+Na]+161.74043
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060686
KEGG Compound
C07644
ChemSpider
31058
ChEBI
1887
ChEMBL
CHEMBL3544546
Predicted Properties
PropertyValueSource
Water Solubility14.3 mg/mLALOGPS
logP0.15ALOGPS
logP-0.089Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)10.91Chemaxon
pKa (Strongest Basic)-9.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area58.64 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity58.39 m3·mol-1Chemaxon
Polarizability23.83 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon