CID 76968809

Mafosfamide

Structural Information

Molecular Formula
C9H19Cl2N2O5PS2
SMILES
C1CO[P@@](=O)(N[C@H]1SCCS(=O)(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C9H19Cl2N2O5PS2/c10-2-4-13(5-3-11)19(14)12-9(1-6-18-19)20-7-8-21(15,16)17/h9H,1-8H2,(H,12,14)(H,15,16,17)/t9-,19-/m0/s1
InChIKey
PBUUPFTVAPUWDE-UGZDLDLSSA-N
Compound name
2-[[(2S,4S)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

321
References

10015
Patents

399.98502 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.99230 167.6
[M+Na]+ 422.97424 171.7
[M-H]- 398.97774 166.9
[M+NH4]+ 418.01884 179.2
[M+K]+ 438.94818 167.8
[M+H-H2O]+ 382.98228 162.2
[M+HCOO]- 444.98322 170.6
[M+CH3COO]- 458.99887 210.4
[M+Na-2H]- 420.95969 168.5
[M]+ 399.98447 172.3
[M]- 399.98557 172.3
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