PubChemLite - N-{(2s)-3-[(1r)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-l-phenylalanine (C21H27N2O5P)

Structural Information

Molecular Formula

SMILES

C[C@H](N)P(=O)(C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)O

InChI

InChI=1S/C21H27N2O5P/c1-15(22)29(27,28)14-18(12-16-8-4-2-5-9-16)20(24)23-19(21(25)26)13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,22H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,18-,19+/m1/s1

InChIKey

MMWNOZXGYRPSCJ-LZQZEXGQSA-N

Compound name

(2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

Related CIDs

2D Structure

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]+	419.17305	201.3
[M+Na]+	441.15499	200.3
[M-H]-	417.15849	202.0
[M+NH4]+	436.19959	208.1
[M+K]+	457.12893	198.3
[M+H-H2O]+	401.16303	190.3
[M+HCOO]-	463.16397	221.5
[M+CH3COO]-	477.17962	227.0
[M+Na-2H]-	439.14044	196.2
[M]+	418.16522	198.7
[M]-	418.16632	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.17305

201.3

[M+Na]+

441.15499

200.3

[M-H]-

417.15849

202.0

[M+NH4]+

436.19959

208.1

[M+K]+

457.12893

198.3

[M+H-H2O]+

401.16303

190.3

[M+HCOO]-

463.16397

221.5

[M+CH3COO]-

477.17962

227.0

[M+Na-2H]-

439.14044

196.2

[M]+

418.16522

198.7

[M]-

418.16632

198.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-{(2s)-3-[(1r)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-l-phenylalanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe