PubChemLite - L-homocysteine, n-[(phenylmethoxy)carbonyl]-l-phenylalanyl-s-ethyl-, methyl ester (C24H30N2O5S)

Structural Information

Molecular Formula

SMILES

CCSCC[C@@H](C(=O)OC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C24H30N2O5S/c1-3-32-15-14-20(23(28)30-2)25-22(27)21(16-18-10-6-4-7-11-18)26-24(29)31-17-19-12-8-5-9-13-19/h4-13,20-21H,3,14-17H2,1-2H3,(H,25,27)(H,26,29)/t20-,21-/m0/s1

InChIKey

DBYJUYDMXXVJLV-SFTDATJTSA-N

Compound name

methyl (2S)-4-ethylsulfanyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate

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]+	459.19481	212.8
[M+Na]+	481.17675	211.8
[M-H]-	457.18025	217.0
[M+NH4]+	476.22135	219.7
[M+K]+	497.15069	208.9
[M+H-H2O]+	441.18479	202.5
[M+HCOO]-	503.18573	227.0
[M+CH3COO]-	517.20138	234.7
[M+Na-2H]-	479.16220	209.4
[M]+	458.18698	217.5
[M]-	458.18808	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.19481

212.8

[M+Na]+

481.17675

211.8

[M-H]-

457.18025

217.0

[M+NH4]+

476.22135

219.7

[M+K]+

497.15069

208.9

[M+H-H2O]+

441.18479

202.5

[M+HCOO]-

503.18573

227.0

[M+CH3COO]-

517.20138

234.7

[M+Na-2H]-

479.16220

209.4

[M]+

458.18698

217.5

[M]-

458.18808

217.5

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

L-homocysteine, n-[(phenylmethoxy)carbonyl]-l-phenylalanyl-s-ethyl-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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