PubChemLite - Chembl3544681 (C19H24N2O7S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N[C@H](S1)[C@@H](C(=O)OCC(=O)CO)NC(=O)CC2=CC=CC=C2)C(=O)O)C

InChI

InChI=1S/C19H24N2O7S/c1-19(2)15(17(25)26)21-16(29-19)14(18(27)28-10-12(23)9-22)20-13(24)8-11-6-4-3-5-7-11/h3-7,14-16,21-22H,8-10H2,1-2H3,(H,20,24)(H,25,26)/t14-,15-,16+/m0/s1

InChIKey

RWVQSTKLRKPNJS-HRCADAONSA-N

Compound name

(2R,4S)-2-[(1R)-2-(3-hydroxy-2-oxopropoxy)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-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]+	425.13771	196.6
[M+Na]+	447.11965	197.6
[M-H]-	423.12315	196.7
[M+NH4]+	442.16425	205.9
[M+K]+	463.09359	195.4
[M+H-H2O]+	407.12769	190.5
[M+HCOO]-	469.12863	204.2
[M+CH3COO]-	483.14428	218.9
[M+Na-2H]-	445.10510	191.3
[M]+	424.12988	197.3
[M]-	424.13098	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.13771

196.6

[M+Na]+

447.11965

197.6

[M-H]-

423.12315

196.7

[M+NH4]+

442.16425

205.9

[M+K]+

463.09359

195.4

[M+H-H2O]+

407.12769

190.5

[M+HCOO]-

469.12863

204.2

[M+CH3COO]-

483.14428

218.9

[M+Na-2H]-

445.10510

191.3

[M]+

424.12988

197.3

[M]-

424.13098

197.3

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

Chembl3544681

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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