PubChemLite - Chembl252544 (C28H26N4OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CNC2=NC3=C(S2)C=C(C=C3)C(=O)NCCNCC4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C28H26N4OS/c33-27(30-15-14-29-18-21-10-11-22-8-4-5-9-23(22)16-21)24-12-13-25-26(17-24)34-28(32-25)31-19-20-6-2-1-3-7-20/h1-13,16-17,29H,14-15,18-19H2,(H,30,33)(H,31,32)

InChIKey

LJVISOICAADKIG-UHFFFAOYSA-N

Compound name

2-(benzylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-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]+	467.19002	205.1
[M+Na]+	489.17196	210.9
[M-H]-	465.17546	214.7
[M+NH4]+	484.21656	214.9
[M+K]+	505.14590	202.4
[M+H-H2O]+	449.18000	194.9
[M+HCOO]-	511.18094	224.0
[M+CH3COO]-	525.19659	213.2
[M+Na-2H]-	487.15741	210.5
[M]+	466.18219	208.4
[M]-	466.18329	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.19002

205.1

[M+Na]+

489.17196

210.9

[M-H]-

465.17546

214.7

[M+NH4]+

484.21656

214.9

[M+K]+

505.14590

202.4

[M+H-H2O]+

449.18000

194.9

[M+HCOO]-

511.18094

224.0

[M+CH3COO]-

525.19659

213.2

[M+Na-2H]-

487.15741

210.5

[M]+

466.18219

208.4

[M]-

466.18329

208.4

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

Chembl252544

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe