PubChemLite - (2r,4s)-2-[(1r)-1-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (C16H21N3O5S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](C2=CC=C(C=C2)O)N)C(=O)O)C

InChI

InChI=1S/C16H21N3O5S/c1-16(2)12(15(23)24)19-14(25-16)10(7-20)18-13(22)11(17)8-3-5-9(21)6-4-8/h3-7,10-12,14,19,21H,17H2,1-2H3,(H,18,22)(H,23,24)/t10-,11-,12+,14-/m1/s1

InChIKey

SMLJDSWXGVMNTH-NRWUCQMLSA-N

Compound name

(2R,4S)-2-[(1R)-1-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic 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]+	368.12746	182.8
[M+Na]+	390.10940	185.6
[M-H]-	366.11290	183.1
[M+NH4]+	385.15400	194.4
[M+K]+	406.08334	182.2
[M+H-H2O]+	350.11744	177.0
[M+HCOO]-	412.11838	192.1
[M+CH3COO]-	426.13403	212.4
[M+Na-2H]-	388.09485	178.2
[M]+	367.11963	179.7
[M]-	367.12073	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.12746

182.8

[M+Na]+

390.10940

185.6

[M-H]-

366.11290

183.1

[M+NH4]+

385.15400

194.4

[M+K]+

406.08334

182.2

[M+H-H2O]+

350.11744

177.0

[M+HCOO]-

412.11838

192.1

[M+CH3COO]-

426.13403

212.4

[M+Na-2H]-

388.09485

178.2

[M]+

367.11963

179.7

[M]-

367.12073

179.7

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

(2r,4s)-2-[(1r)-1-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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