CID 173130

Einecs 272-659-4

Structural Information

Molecular Formula
C6H20N2O16P4
SMILES
C(CN(COP(=O)(O)O)COP(=O)(O)O)N(COP(=O)(O)O)COP(=O)(O)O
InChI
InChI=1S/C6H20N2O16P4/c9-25(10,11)21-3-7(4-22-26(12,13)14)1-2-8(5-23-27(15,16)17)6-24-28(18,19)20/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKey
BTXFLNAHFOCSLG-UHFFFAOYSA-N
Compound name
[2-[bis(phosphonooxymethyl)amino]ethyl-(phosphonooxymethyl)amino]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

499.97632 Da
Monoisotopic Mass

-11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.98360 220.9
[M+Na]+ 522.96554 217.5
[M-H]- 498.96904 230.9
[M+NH4]+ 518.01014 223.6
[M+K]+ 538.93948 206.1
[M+H-H2O]+ 482.97358 184.0
[M+HCOO]- 544.97452 227.7
[M+CH3COO]- 558.99017 229.5
[M+Na-2H]- 520.95099 198.7
[M]+ 499.97577 217.5
[M]- 499.97687 217.5
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

No patent data available for this compound.