CID 16729355

2-[(1r)-1-[[[(z)-n'-formylcarbamimidoyl]carbamoylamino]methyl]-2-hydroxy-ethoxy]ethylphosphonic acid

Structural Information

Molecular Formula
C8H17N4O7P
SMILES
C(CP(=O)(O)O)O[C@H](CNC(=O)NC(=NC=O)N)CO
InChI
InChI=1S/C8H17N4O7P/c9-7(11-5-14)12-8(15)10-3-6(4-13)19-1-2-20(16,17)18/h5-6,13H,1-4H2,(H2,16,17,18)(H4,9,10,11,12,14,15)/t6-/m1/s1
InChIKey
XFMYKYBBALEIEC-ZCFIWIBFSA-N
Compound name
2-[(2R)-1-[(N'-formylcarbamimidoyl)carbamoylamino]-3-hydroxypropan-2-yl]oxyethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.0835 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.09078 163.9
[M+Na]+ 335.07272 165.4
[M-H]- 311.07622 159.3
[M+NH4]+ 330.11732 178.5
[M+K]+ 351.04666 166.5
[M+H-H2O]+ 295.08076 154.5
[M+HCOO]- 357.08170 184.2
[M+CH3COO]- 371.09735 207.7
[M+Na-2H]- 333.05817 163.9
[M]+ 312.08295 163.3
[M]- 312.08405 163.3
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

No patent data available for this compound.