CID 130420

3-carboxyphenyl phenylacetamidomethylphosphonate

Structural Information

Molecular Formula
C16H16NO6P
SMILES
C1=CC=C(C=C1)CC(=O)NCP(=O)(O)OC2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C16H16NO6P/c18-15(9-12-5-2-1-3-6-12)17-11-24(21,22)23-14-8-4-7-13(10-14)16(19)20/h1-8,10H,9,11H2,(H,17,18)(H,19,20)(H,21,22)
InChIKey
PQNMYMXNEUQFAJ-UHFFFAOYSA-N
Compound name
3-[hydroxy-[[(2-phenylacetyl)amino]methyl]phosphoryl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

44
Patents

349.07153 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.07881 177.9
[M+Na]+ 372.06075 181.8
[M-H]- 348.06425 180.4
[M+NH4]+ 367.10535 188.7
[M+K]+ 388.03469 179.6
[M+H-H2O]+ 332.06879 167.6
[M+HCOO]- 394.06973 202.7
[M+CH3COO]- 408.08538 208.0
[M+Na-2H]- 370.04620 178.9
[M]+ 349.07098 179.1
[M]- 349.07208 179.1
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

patents stripe