PubChemLite - 162758-04-5 (C13H23N3O4S3)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)SCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2

InChI

InChI=1S/C13H23N3O4S3/c1-23(19,20)22-7-6-14-11(17)5-3-2-4-10-12-9(8-21-10)15-13(18)16-12/h9-10,12H,2-8H2,1H3,(H,14,17)(H2,15,16,18)/t9-,10-,12-/m0/s1

InChIKey

CQPWMXNDGWWWHG-NHCYSSNCSA-N

Compound name

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylsulfonylsulfanylethyl)pentanamide

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]+	382.09236	185.9
[M+Na]+	404.07430	190.4
[M-H]-	380.07780	182.7
[M+NH4]+	399.11890	198.4
[M+K]+	420.04824	183.9
[M+H-H2O]+	364.08234	181.9
[M+HCOO]-	426.08328	184.7
[M+CH3COO]-	440.09893	208.6
[M+Na-2H]-	402.05975	183.0
[M]+	381.08453	186.0
[M]-	381.08563	186.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.09236

185.9

[M+Na]+

404.07430

190.4

[M-H]-

380.07780

182.7

[M+NH4]+

399.11890

198.4

[M+K]+

420.04824

183.9

[M+H-H2O]+

364.08234

181.9

[M+HCOO]-

426.08328

184.7

[M+CH3COO]-

440.09893

208.6

[M+Na-2H]-

402.05975

183.0

[M]+

381.08453

186.0

[M]-

381.08563

186.0

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

162758-04-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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