CID 452246

Phconhet(ph)p(o)(oh)-3-ph-pracid

Structural Information

Molecular Formula
C25H26NO5P
SMILES
C1=CC=C(C=C1)CC(CP(=O)(C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)O)C(=O)O
InChI
InChI=1S/C25H26NO5P/c27-24(21-14-8-3-9-15-21)26-23(17-20-12-6-2-7-13-20)32(30,31)18-22(25(28)29)16-19-10-4-1-5-11-19/h1-15,22-23H,16-18H2,(H,26,27)(H,28,29)(H,30,31)
InChIKey
XVUCWMTXMANZMT-UHFFFAOYSA-N
Compound name
2-[[(1-benzamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

451.15485 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.16213 208.5
[M+Na]+ 474.14407 207.8
[M-H]- 450.14757 212.5
[M+NH4]+ 469.18867 213.9
[M+K]+ 490.11801 204.3
[M+H-H2O]+ 434.15211 196.2
[M+HCOO]- 496.15305 228.9
[M+CH3COO]- 510.16870 229.1
[M+Na-2H]- 472.12952 205.5
[M]+ 451.15430 206.6
[M]- 451.15540 206.6
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.