CID 105980

Tetramethylolurea, tetraphosphate ester

Structural Information

Molecular Formula
C5H16N2O17P4
SMILES
C(N(COP(=O)(O)O)C(=O)N(COP(=O)(O)O)COP(=O)(O)O)OP(=O)(O)O
InChI
InChI=1S/C5H16N2O17P4/c8-5(6(1-21-25(9,10)11)2-22-26(12,13)14)7(3-23-27(15,16)17)4-24-28(18,19)20/h1-4H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKey
VKUHDPIXVOOUAH-UHFFFAOYSA-N
Compound name
[bis(phosphonooxymethyl)carbamoyl-(phosphonooxymethyl)amino]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.93994 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.94722 222.6
[M+Na]+ 522.92916 220.0
[M-H]- 498.93266 235.5
[M+NH4]+ 517.97376 227.7
[M+K]+ 538.90310 208.0
[M+H-H2O]+ 482.93720 186.5
[M+HCOO]- 544.93814 228.0
[M+CH3COO]- 558.95379 228.0
[M+Na-2H]- 520.91461 182.6
[M]+ 499.93939 220.4
[M]- 499.94049 220.4
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.