PubChemLite - Tianeptine (C21H25ClN2O4S)

Structural Information

Molecular Formula

SMILES

CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)O

InChI

InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)

InChIKey

JICJBGPOMZQUBB-UHFFFAOYSA-N

Compound name

7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid

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]+	437.12962	197.0
[M+Na]+	459.11156	204.3
[M-H]-	435.11506	200.3
[M+NH4]+	454.15616	209.3
[M+K]+	475.08550	202.7
[M+H-H2O]+	419.11960	190.6
[M+HCOO]-	481.12054	204.6
[M+CH3COO]-	495.13619	226.6
[M+Na-2H]-	457.09701	199.0
[M]+	436.12179	201.3
[M]-	436.12289	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.12962

197.0

[M+Na]+

459.11156

204.3

[M-H]-

435.11506

200.3

[M+NH4]+

454.15616

209.3

[M+K]+

475.08550

202.7

[M+H-H2O]+

419.11960

190.6

[M+HCOO]-

481.12054

204.6

[M+CH3COO]-

495.13619

226.6

[M+Na-2H]-

457.09701

199.0

[M]+

436.12179

201.3

[M]-

436.12289

201.3

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

Tianeptine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe