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

literature stripe

Patent stripe

patents stripe