PubChemLite - (2s)-2-[3-(aminomethyl)phenyl]-3-[(r)-[(1r)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl]propanoic acid (C22H29N2O6P)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H](NC(=O)OCC1=CC=CC=C1)P(=O)(C[C@@H](C2=CC=CC(=C2)CN)C(=O)O)O

InChI

InChI=1S/C22H29N2O6P/c1-15(2)20(24-22(27)30-13-16-7-4-3-5-8-16)31(28,29)14-19(21(25)26)18-10-6-9-17(11-18)12-23/h3-11,15,19-20H,12-14,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t19-,20+/m0/s1

InChIKey

SFUOOKBZBVUDBC-VQTJNVASSA-N

Compound name

(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]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]+	449.18361	208.0
[M+Na]+	471.16555	207.3
[M-H]-	447.16905	208.9
[M+NH4]+	466.21015	213.9
[M+K]+	487.13949	206.2
[M+H-H2O]+	431.17359	196.8
[M+HCOO]-	493.17453	228.0
[M+CH3COO]-	507.19018	232.9
[M+Na-2H]-	469.15100	202.1
[M]+	448.17578	207.5
[M]-	448.17688	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.18361

208.0

[M+Na]+

471.16555

207.3

[M-H]-

447.16905

208.9

[M+NH4]+

466.21015

213.9

[M+K]+

487.13949

206.2

[M+H-H2O]+

431.17359

196.8

[M+HCOO]-

493.17453

228.0

[M+CH3COO]-

507.19018

232.9

[M+Na-2H]-

469.15100

202.1

[M]+

448.17578

207.5

[M]-

448.17688

207.5

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

(2s)-2-[3-(aminomethyl)phenyl]-3-[(r)-[(1r)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl]propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe