CID 124186

Dpf 1

Structural Information

Molecular Formula
C7H22N2O13P4
SMILES
C(C(CN(CP(=O)(O)O)CP(=O)(O)O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChI
InChI=1S/C7H22N2O13P4/c10-7(1-8(3-23(11,12)13)4-24(14,15)16)2-9(5-25(17,18)19)6-26(20,21)22/h7,10H,1-6H2,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)
InChIKey
GWGQWFHTAOMUBD-UHFFFAOYSA-N
Compound name
[[3-[bis(phosphonomethyl)amino]-2-hydroxypropyl]-(phosphonomethyl)amino]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

466.00723 Da
Monoisotopic Mass

-11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.01451 200.0
[M+Na]+ 488.99645 197.4
[M-H]- 464.99995 209.1
[M+NH4]+ 484.04105 200.2
[M+K]+ 504.97039 187.3
[M+H-H2O]+ 449.00449 162.4
[M+HCOO]- 511.00543 203.6
[M+CH3COO]- 525.02108 224.1
[M+Na-2H]- 486.98190 179.8
[M]+ 466.00668 192.9
[M]- 466.00778 192.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe