PubChemLite - 66537-55-1 (C16H22N6O4S)

Structural Information

Molecular Formula

SMILES

C1C[C@H](NC(=O)C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CSC[C@@H]3C(=O)N

InChI

InChI=1S/C16H22N6O4S/c17-14(24)12-6-27-8-22(12)16(26)11(4-9-5-18-7-19-9)21-15(25)10-2-1-3-13(23)20-10/h5,7,10-12H,1-4,6,8H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12+/m0/s1

InChIKey

OGUDACTYCTVDNZ-SDDRHHMPSA-N

Compound name

(4S)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-6-oxopiperidine-2-carbonyl]amino]propanoyl]-1,3-thiazolidine-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]+	395.14961	188.1
[M+Na]+	417.13155	188.7
[M-H]-	393.13505	189.3
[M+NH4]+	412.17615	194.7
[M+K]+	433.10549	185.3
[M+H-H2O]+	377.13959	179.6
[M+HCOO]-	439.14053	193.9
[M+CH3COO]-	453.15618	215.8
[M+Na-2H]-	415.11700	180.7
[M]+	394.14178	180.2
[M]-	394.14288	180.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.14961

188.1

[M+Na]+

417.13155

188.7

[M-H]-

393.13505

189.3

[M+NH4]+

412.17615

194.7

[M+K]+

433.10549

185.3

[M+H-H2O]+

377.13959

179.6

[M+HCOO]-

439.14053

193.9

[M+CH3COO]-

453.15618

215.8

[M+Na-2H]-

415.11700

180.7

[M]+

394.14178

180.2

[M]-

394.14288

180.2

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

66537-55-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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