CID 25138289

(2s)-3-[(r)-[(1s)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC[C@@H](N)P(=O)(C[C@@H](CC2=CC=CC=C2)C(=O)O)O

InChI

InChI=1S/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,20H2,(H,21,22)(H,23,24)/t17-,18+/m1/s1

InChIKey

QELOIXSGJMIHBZ-MSOLQXFVSA-N

Compound name

(2S)-2-[[[(1S)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid

Related CIDs

2D Structure

1
Annotation Hits: 2
References: 2
Patents: 361.1443 Da
Monoisotopic Mass: -0.4
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]+	362.15158	189.2
[M+Na]+	384.13352	190.6
[M-H]-	360.13702	190.2
[M+NH4]+	379.17812	199.1
[M+K]+	400.10746	187.0
[M+H-H2O]+	344.14156	178.7
[M+HCOO]-	406.14250	210.7
[M+CH3COO]-	420.15815	213.1
[M+Na-2H]-	382.11897	186.4
[M]+	361.14375	187.3
[M]-	361.14485	187.3

Literature stripe

Patent stripe