CID 9821483

Pd-158473

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC=C2C3=CC(=CC(=C3)CP(=O)(O)O)C[C@@H](C(=O)O)N

InChI

InChI=1S/C20H20NO5P/c21-19(20(22)23)11-13-8-14(12-27(24,25)26)10-16(9-13)18-7-3-5-15-4-1-2-6-17(15)18/h1-10,19H,11-12,21H2,(H,22,23)(H2,24,25,26)/t19-/m0/s1

InChIKey

YFASPHLUVUCGGI-IBGZPJMESA-N

Compound name

(2S)-2-amino-3-[3-naphthalen-1-yl-5-(phosphonomethyl)phenyl]propanoic acid

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 127
Patents: 385.1079 Da
Monoisotopic Mass: -0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	386.11518	190.8
[M+Na]+	408.09712	195.1
[M-H]-	384.10062	192.5
[M+NH4]+	403.14172	200.5
[M+K]+	424.07106	191.0
[M+H-H2O]+	368.10516	180.7
[M+HCOO]-	430.10610	211.0
[M+CH3COO]-	444.12175	217.2
[M+Na-2H]-	406.08257	189.8
[M]+	385.10735	189.3
[M]-	385.10845	189.3

Literature stripe

Patent stripe