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 232.3
[M+Na]+ 1007.0826 235.4
[M-H]- 983.08612 241.7
[M+NH4]+ 1002.1272 234.3
[M+K]+ 1023.0566 229.8
[M+H-H2O]+ 967.09066 220.6
[M+HCOO]- 1029.0916 236.3
[M+CH3COO]- 1043.1073 239.8
[M+Na-2H]- 1005.0681 261.2
[M]+ 984.09285 212.9
[M]- 984.09395 212.9
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

patents stripe