CID 493596

Chembl432900

Structural Information

Molecular Formula
C12H20N4O12P2
SMILES
C1=CC(=CC(=C1)OCCONC(=O)NP(=O)(O)O)OCCONC(=O)NP(=O)(O)O
InChI
InChI=1S/C12H20N4O12P2/c17-11(15-29(19,20)21)13-27-6-4-25-9-2-1-3-10(8-9)26-5-7-28-14-12(18)16-30(22,23)24/h1-3,8H,4-7H2,(H4,13,15,17,19,20,21)(H4,14,16,18,22,23,24)
InChIKey
LGTUEJHZCRHNBI-UHFFFAOYSA-N
Compound name
[2-[3-[2-(phosphonocarbamoylamino)oxyethoxy]phenoxy]ethoxycarbamoylamino]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

474.0553 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.06258 196.6
[M+Na]+ 497.04452 203.0
[M-H]- 473.04802 207.0
[M+NH4]+ 492.08912 196.6
[M+K]+ 513.01846 186.9
[M+H-H2O]+ 457.05256 176.9
[M+HCOO]- 519.05350 206.3
[M+CH3COO]- 533.06915 232.6
[M+Na-2H]- 495.02997 210.4
[M]+ 474.05475 184.6
[M]- 474.05585 184.6
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.