CID 3794919

28698-31-9

Structural Information

Molecular Formula
C7H22N2O12P4
SMILES
CC(CN(CP(=O)(O)O)CP(=O)(O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChI
InChI=1S/C7H22N2O12P4/c1-7(9(5-24(16,17)18)6-25(19,20)21)2-8(3-22(10,11)12)4-23(13,14)15/h7H,2-6H2,1H3,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)
InChIKey
JSGPOBBEVFKQTL-UHFFFAOYSA-N
Compound name
[1-[bis(phosphonomethyl)amino]propan-2-yl-(phosphonomethyl)amino]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

450.01233 Da
Monoisotopic Mass

-10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.01961 187.1
[M+Na]+ 473.00155 193.4
[M+NH4]+ 468.04615 186.2
[M+K]+ 488.97549 202.9
[M-H]- 449.00505 187.5
[M+Na-2H]- 470.98700 189.0
[M]+ 450.01178 191.2
[M]- 450.01288 191.2
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