CID 44319741

Ifosfamide impurity b

Structural Information

Molecular Formula
C10H24Cl2N2O7P2
SMILES
C(CNCCCl)COP(=O)(O)OP(=O)(O)OCCCNCCCl
InChI
InChI=1S/C10H24Cl2N2O7P2/c11-3-7-13-5-1-9-19-22(15,16)21-23(17,18)20-10-2-6-14-8-4-12/h13-14H,1-10H2,(H,15,16)(H,17,18)
InChIKey
MXHIKWVFLYAVGY-UHFFFAOYSA-N
Compound name
[3-(2-chloroethylamino)propoxy-hydroxyphosphoryl] 3-(2-chloroethylamino)propyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

416.04358 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.05086 184.6
[M+Na]+ 439.03280 203.8
[M-H]- 415.03630 198.8
[M+NH4]+ 434.07740 198.5
[M+K]+ 455.00674 185.2
[M+H-H2O]+ 399.04084 176.5
[M+HCOO]- 461.04178 213.8
[M+CH3COO]- 475.05743 219.9
[M+Na-2H]- 437.01825 186.8
[M]+ 416.04303 196.0
[M]- 416.04413 196.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.