PubChemLite - (2s)-2-[3-(aminomethyl)phenyl]-3-{(s)-hydroxy[(1r)-2-methyl-1-{[(2-phenylethyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid (C22H31N2O6PS)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H](NS(=O)(=O)CCC1=CC=CC=C1)P(=O)(C[C@@H](C2=CC=CC(=C2)CN)C(=O)O)O

InChI

InChI=1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1

InChIKey

CTQDLSDUHUFBQW-LEWJYISDSA-N

Compound name

(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-(2-phenylethylsulfonylamino)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]+	483.17131	209.9
[M+Na]+	505.15325	209.1
[M-H]-	481.15675	210.4
[M+NH4]+	500.19785	214.7
[M+K]+	521.12719	206.3
[M+H-H2O]+	465.16129	199.0
[M+HCOO]-	527.16223	224.7
[M+CH3COO]-	541.17788	236.3
[M+Na-2H]-	503.13870	206.3
[M]+	482.16348	210.7
[M]-	482.16458	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.17131

209.9

[M+Na]+

505.15325

209.1

[M-H]-

481.15675

210.4

[M+NH4]+

500.19785

214.7

[M+K]+

521.12719

206.3

[M+H-H2O]+

465.16129

199.0

[M+HCOO]-

527.16223

224.7

[M+CH3COO]-

541.17788

236.3

[M+Na-2H]-

503.13870

206.3

[M]+

482.16348

210.7

[M]-

482.16458

210.7

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-{(s)-hydroxy[(1r)-2-methyl-1-{[(2-phenylethyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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