CID 5312109

Canfosfamide

Structural Information

Molecular Formula
C26H40Cl4N5O10PS
SMILES
C1=CC=C(C=C1)[C@H](C(=O)O)NC(=O)[C@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C26H40Cl4N5O10PS/c27-8-12-34(13-9-28)46(42,35(14-10-29)15-11-30)45-16-17-47(43,44)18-21(32-22(36)7-6-20(31)25(38)39)24(37)33-23(26(40)41)19-4-2-1-3-5-19/h1-5,20-21,23H,6-18,31H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41)/t20-,21-,23+/m0/s1
InChIKey
OJLHWPALWODJPQ-QNWVGRARSA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonyl]-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

6153
Patents

785.09875 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.10603 253.4
[M+Na]+ 808.08797 267.6
[M+NH4]+ 803.13257 265.2
[M+K]+ 824.06191 263.2
[M-H]- 784.09147 264.6
[M+Na-2H]- 806.07342 261.9
[M]+ 785.09820 260.0
[M]- 785.09930 260.0
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