CID 4535414

93892-84-3

Structural Information

Molecular Formula
C18H52N6O24P8
SMILES
C(CN(CCN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)N(CCN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
InChI
InChI=1S/C18H52N6O24P8/c25-49(26,27)11-19(3-5-21(13-51(31,32)33)7-9-23(15-53(37,38)39)16-54(40,41)42)1-2-20(12-50(28,29)30)4-6-22(14-52(34,35)36)8-10-24(17-55(43,44)45)18-56(46,47)48/h1-18H2,(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48)
InChIKey
VFRQPCYDJZQZPV-UHFFFAOYSA-N
Compound name
[2-[bis(phosphonomethyl)amino]ethyl-[2-[2-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

984.0934 Da
Monoisotopic Mass

-27.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.10068 260.6
[M+Na]+ 1007.0826 266.5
[M+NH4]+ 1002.1272 264.1
[M+K]+ 1023.0566 260.3
[M-H]- 983.08612 259.0
[M+Na-2H]- 1005.0681 258.8
[M]+ 984.09285 262.6
[M]- 984.09395 262.6
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.