CID 448898

(1r)-1-phenylethyl 4-(acetylamino)benzylphosphonate

Structural Information

Molecular Formula
C17H20NO4P
SMILES
C[C@@H](C1=CC=CC=C1)OP(=O)(CC2=CC=C(C=C2)NC(=O)C)O
InChI
InChI=1S/C17H20NO4P/c1-13(16-6-4-3-5-7-16)22-23(20,21)12-15-8-10-17(11-9-15)18-14(2)19/h3-11,13H,12H2,1-2H3,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKey
YPTMOJMDCPUCJT-ZDUSSCGKSA-N
Compound name
(4-acetamidophenyl)methyl-[(1S)-1-phenylethoxy]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.113 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.12028 179.1
[M+Na]+ 356.10222 183.2
[M-H]- 332.10572 182.8
[M+NH4]+ 351.14682 191.6
[M+K]+ 372.07616 180.6
[M+H-H2O]+ 316.11026 168.7
[M+HCOO]- 378.11120 204.5
[M+CH3COO]- 392.12685 209.6
[M+Na-2H]- 354.08767 179.3
[M]+ 333.11245 180.4
[M]- 333.11355 180.4
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.