CID 108696

N-(carboxymethyl)-n-(1,1-diphosphonoethyl)glycine

Structural Information

Molecular Formula
C6H13NO10P2
SMILES
CC(N(CC(=O)O)CC(=O)O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C6H13NO10P2/c1-6(18(12,13)14,19(15,16)17)7(2-4(8)9)3-5(10)11/h2-3H2,1H3,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17)
InChIKey
PJXKZTFOBRSZOY-UHFFFAOYSA-N
Compound name
2-[carboxymethyl(1,1-diphosphonoethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

321.00146 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.00874 160.7
[M+Na]+ 343.99068 163.0
[M-H]- 319.99418 167.9
[M+NH4]+ 339.03528 162.7
[M+K]+ 359.96462 153.5
[M+H-H2O]+ 303.99872 140.6
[M+HCOO]- 365.99966 170.0
[M+CH3COO]- 380.01531 196.8
[M+Na-2H]- 341.97613 149.5
[M]+ 321.00091 155.8
[M]- 321.00201 155.8
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