Tipentosin (C21H25NO3S)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(S1)CCC(C2=O)CN[C@H]3CC[C@@H]([C@H]3O)OC4=CC=CC=C4

InChI

InChI=1S/C21H25NO3S/c1-13-11-16-19(26-13)10-7-14(20(16)23)12-22-17-8-9-18(21(17)24)25-15-5-3-2-4-6-15/h2-6,11,14,17-18,21-22,24H,7-10,12H2,1H3/t14?,17-,18-,21-/m0/s1

InChIKey

IMKMRGOTDDUQHF-MAHSACTOSA-N

Compound name

5-[[[(1S,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one

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]+	372.162796	187.5
[M+Na]+	394.144738	193.2
[M-H]-	370.148244	196.7
[M+NH4]+	389.189343	204.1
[M+K]+	410.118678	187.7
[M+H-H2O]+	354.152780	181.5
[M+HCOO]-	416.153721	202.1
[M+CH3COO]-	430.169371	197.3
[M+Na-2H]-	392.130186	183.3
[M]+	371.15497142	187.3
[M]-	371.15606858	187.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.162796

187.5

[M+Na]+

394.144738

193.2

[M-H]-

370.148244

196.7

[M+NH4]+

389.189343

204.1

[M+K]+

410.118678

187.7

[M+H-H2O]+

354.152780

181.5

[M+HCOO]-

416.153721

202.1

[M+CH3COO]-

430.169371

197.3

[M+Na-2H]-

392.130186

183.3

[M]+

371.15497142

187.3

[M]-

371.15606858

187.3

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

Tipentosin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe