Metabolite aldoifosfamide

Name
aldoifosfamide
Description
Not Available
Structure
Synonyms
Not Available
UNII
S1JX147O5E
CAS number
Not Available
Weight
Average: 277.085
Monoisotopic: 276.019734282
Chemical Formula
C7H15Cl2N2O3P
InChI Key
IPTJZZUYNOWWHM-UHFFFAOYSA-N
InChI
InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13,11-5-3-9)14-7-1-6-12/h6H,1-5,7H2,(H2,10,11,13)
IUPAC Name
3-({bis[(2-chloroethyl)amino]phosphoryl}oxy)propanal
SMILES
ClCCNP(=O)(NCCCl)OCCC=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0zor-3790000000-6de4991d540fdb25ecad
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-3490000000-0f78cf34fed3adde9af8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-f123fec11f1f5c2dbfbe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0159-0930000000-898d164caeb85169cd01
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1910000000-dc72c6666f64db6b995c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-0900000000-609ea37361626e40010a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-8900000000-86ca1882727093a2a177
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-157.284408
predicted
DarkChem Lite v0.1.0
[M-H]-149.39583
predicted
DeepCCS 1.0 (2019)
[M+H]+157.831808
predicted
DarkChem Lite v0.1.0
[M+H]+153.18416
predicted
DeepCCS 1.0 (2019)
[M+Na]+157.043508
predicted
DarkChem Lite v0.1.0
[M+Na]+162.01831
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060588
KEGG Compound
C16556
ChemSpider
164793
ChEBI
80563
ChEMBL
CHEMBL1318
Predicted Properties
PropertyValueSource
Water Solubility3.58 mg/mLALOGPS
logP0.23ALOGPS
logP-0.46Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)14.3Chemaxon
pKa (Strongest Basic)-7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area67.43 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity60.54 m3·mol-1Chemaxon
Polarizability25.14 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon