CID 11386054

Einecs 269-979-1

Structural Information

Molecular Formula
C8H25N3O12P4
SMILES
C(CN(CP(=O)(O)O)CP(=O)(O)O)NCCN(CP(=O)(O)O)CP(=O)(O)O
InChI
InChI=1S/C8H25N3O12P4/c12-24(13,14)5-10(6-25(15,16)17)3-1-9-2-4-11(7-26(18,19)20)8-27(21,22)23/h9H,1-8H2,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)
InChIKey
OZQJXKBMZMJMNK-UHFFFAOYSA-N
Compound name
[2-[2-[bis(phosphonomethyl)amino]ethylamino]ethyl-(phosphonomethyl)amino]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

479.03888 Da
Monoisotopic Mass

-13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.04616 202.7
[M+Na]+ 502.02810 201.9
[M-H]- 478.03160 211.9
[M+NH4]+ 497.07270 202.1
[M+K]+ 518.00204 190.9
[M+H-H2O]+ 462.03614 164.7
[M+HCOO]- 524.03708 208.2
[M+CH3COO]- 538.05273 231.0
[M+Na-2H]- 500.01355 182.6
[M]+ 479.03833 193.5
[M]- 479.03943 193.5
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