PubChemLite - (3r)-4-(p-toluenesulfonyl)-1,4-thiazane-3-carboxylicacid-l-phenylalanine ethyl ester (C23H28N2O5S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CSCCN2S(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20-,21-/m0/s1

InChIKey

NDDSSAGSYFVBTG-SFTDATJTSA-N

Compound name

ethyl (2S)-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate

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]+	477.15123	208.9
[M+Na]+	499.13317	210.1
[M-H]-	475.13667	214.5
[M+NH4]+	494.17777	214.3
[M+K]+	515.10711	204.9
[M+H-H2O]+	459.14121	199.5
[M+HCOO]-	521.14215	213.8
[M+CH3COO]-	535.15780	232.2
[M+Na-2H]-	497.11862	207.4
[M]+	476.14340	209.6
[M]-	476.14450	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.15123

208.9

[M+Na]+

499.13317

210.1

[M-H]-

475.13667

214.5

[M+NH4]+

494.17777

214.3

[M+K]+

515.10711

204.9

[M+H-H2O]+

459.14121

199.5

[M+HCOO]-

521.14215

213.8

[M+CH3COO]-

535.15780

232.2

[M+Na-2H]-

497.11862

207.4

[M]+

476.14340

209.6

[M]-

476.14450

209.6

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

(3r)-4-(p-toluenesulfonyl)-1,4-thiazane-3-carboxylicacid-l-phenylalanine ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe