PubChemLite - Chembl105589 (C21H30N4O5S)

Structural Information

Molecular Formula

SMILES

CC(=O)NCCNC(=O)[C@H]1C(S[C@@H](N1)[C@@H](C(=O)OC)NC(=O)CC2=CC=CC=C2)(C)C

InChI

InChI=1S/C21H30N4O5S/c1-13(26)22-10-11-23-18(28)17-21(2,3)31-19(25-17)16(20(29)30-4)24-15(27)12-14-8-6-5-7-9-14/h5-9,16-17,19,25H,10-12H2,1-4H3,(H,22,26)(H,23,28)(H,24,27)/t16-,17-,19+/m0/s1

InChIKey

YCHXLDZPUXFXKG-JENIJYKNSA-N

Compound name

methyl (2R)-2-[(2R,4S)-4-(2-acetamidoethylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetate

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]+	451.20098	205.9
[M+Na]+	473.18292	205.7
[M-H]-	449.18642	208.3
[M+NH4]+	468.22752	215.2
[M+K]+	489.15686	203.5
[M+H-H2O]+	433.19096	198.4
[M+HCOO]-	495.19190	217.5
[M+CH3COO]-	509.20755	233.9
[M+Na-2H]-	471.16837	201.6
[M]+	450.19315	206.4
[M]-	450.19425	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.20098

205.9

[M+Na]+

473.18292

205.7

[M-H]-

449.18642

208.3

[M+NH4]+

468.22752

215.2

[M+K]+

489.15686

203.5

[M+H-H2O]+

433.19096

198.4

[M+HCOO]-

495.19190

217.5

[M+CH3COO]-

509.20755

233.9

[M+Na-2H]-

471.16837

201.6

[M]+

450.19315

206.4

[M]-

450.19425

206.4

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

Chembl105589

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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