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

17
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 197.1
[M+Na]+ 473.00155 196.1
[M-H]- 449.00505 206.3
[M+NH4]+ 468.04615 198.9
[M+K]+ 488.97549 185.9
[M+H-H2O]+ 433.00959 160.6
[M+HCOO]- 495.01053 202.6
[M+CH3COO]- 509.02618 223.3
[M+Na-2H]- 470.98700 178.1
[M]+ 450.01178 190.3
[M]- 450.01288 190.3
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