PubChemLite - N-[3-[(1-aminoethyl)(hydroxy)phosphoryl]-2-(1,1'-biphenyl-4-ylmethyl)propanoyl]alanine (C21H27N2O5P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)C2=CC=CC=C2)CP(=O)([C@H](C)N)O

InChI

InChI=1S/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t14-,15+,19+/m0/s1

InChIKey

CWJPVKSBGVPXRD-QMTMVMCOSA-N

Compound name

(2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic 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	201.2
[M+Na]+	441.15499	201.2
[M-H]-	417.15849	202.4
[M+NH4]+	436.19959	208.4
[M+K]+	457.12893	199.4
[M+H-H2O]+	401.16303	190.5
[M+HCOO]-	463.16397	221.5
[M+CH3COO]-	477.17962	228.3
[M+Na-2H]-	439.14044	195.5
[M]+	418.16522	199.1
[M]-	418.16632	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.17305

201.2

[M+Na]+

441.15499

201.2

[M-H]-

417.15849

202.4

[M+NH4]+

436.19959

208.4

[M+K]+

457.12893

199.4

[M+H-H2O]+

401.16303

190.5

[M+HCOO]-

463.16397

221.5

[M+CH3COO]-

477.17962

228.3

[M+Na-2H]-

439.14044

195.5

[M]+

418.16522

199.1

[M]-

418.16632

199.1

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

N-[3-[(1-aminoethyl)(hydroxy)phosphoryl]-2-(1,1'-biphenyl-4-ylmethyl)propanoyl]alanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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