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
4
Annotation Hits

22
References

6083
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 230.7
[M+Na]+ 808.08797 244.3
[M-H]- 784.09147 247.5
[M+NH4]+ 803.13257 247.0
[M+K]+ 824.06191 240.5
[M+H-H2O]+ 768.09601 226.3
[M+HCOO]- 830.09695 225.3
[M+CH3COO]- 844.11260 287.2
[M+Na-2H]- 806.07342 225.0
[M]+ 785.09820 235.0
[M]- 785.09930 235.0
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.