PubChemLite - Edoxaban-m2 (C17H27N5O2S)

Structural Information

Molecular Formula

SMILES

CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3N)C(=O)N(C)C

InChI

InChI=1S/C17H27N5O2S/c1-21(2)17(24)10-4-5-11(18)13(8-10)19-15(23)16-20-12-6-7-22(3)9-14(12)25-16/h10-11,13H,4-9,18H2,1-3H3,(H,19,23)/t10-,11-,13+/m0/s1

InChIKey

QJVMDGXTANLPMW-GMXVVIOVSA-N

Compound name

N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-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]+	366.19582	185.3
[M+Na]+	388.17776	188.0
[M-H]-	364.18126	189.8
[M+NH4]+	383.22236	197.8
[M+K]+	404.15170	185.2
[M+H-H2O]+	348.18580	177.1
[M+HCOO]-	410.18674	196.0
[M+CH3COO]-	424.20239	225.1
[M+Na-2H]-	386.16321	181.3
[M]+	365.18799	181.6
[M]-	365.18909	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.19582

185.3

[M+Na]+

388.17776

188.0

[M-H]-

364.18126

189.8

[M+NH4]+

383.22236

197.8

[M+K]+

404.15170

185.2

[M+H-H2O]+

348.18580

177.1

[M+HCOO]-

410.18674

196.0

[M+CH3COO]-

424.20239

225.1

[M+Na-2H]-

386.16321

181.3

[M]+

365.18799

181.6

[M]-

365.18909

181.6

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

Edoxaban-m2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe