PubChemLite - Morpholine-4-carboxylic acid [1-(2-benzylsulfanyl-1-formyl-ethylcarbamoyl)-2-phenyl-ethyl]-amide (C24H29N3O4S)

Structural Information

Molecular Formula

SMILES

C1COCCN1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CSCC3=CC=CC=C3)C=O

InChI

InChI=1S/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1

InChIKey

MWTQNXVXPLTHJB-YADHBBJMSA-N

Compound name

N-[(2S)-1-[[(2R)-1-benzylsulfanyl-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide

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]+	456.19515	208.5
[M+Na]+	478.17709	206.6
[M-H]-	454.18059	214.5
[M+NH4]+	473.22169	212.4
[M+K]+	494.15103	203.4
[M+H-H2O]+	438.18513	197.4
[M+HCOO]-	500.18607	218.8
[M+CH3COO]-	514.20172	232.7
[M+Na-2H]-	476.16254	207.1
[M]+	455.18732	206.8
[M]-	455.18842	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.19515

208.5

[M+Na]+

478.17709

206.6

[M-H]-

454.18059

214.5

[M+NH4]+

473.22169

212.4

[M+K]+

494.15103

203.4

[M+H-H2O]+

438.18513

197.4

[M+HCOO]-

500.18607

218.8

[M+CH3COO]-

514.20172

232.7

[M+Na-2H]-

476.16254

207.1

[M]+

455.18732

206.8

[M]-

455.18842

206.8

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

Morpholine-4-carboxylic acid [1-(2-benzylsulfanyl-1-formyl-ethylcarbamoyl)-2-phenyl-ethyl]-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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