PubChemLite - Chembl253164 (C26H22N6O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C=C(C=CC2=C1)CNCCNC(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)C5=NC=CN=C5

InChI

InChI=1S/C26H22N6O2S/c33-24(30-12-10-27-15-17-5-6-18-3-1-2-4-19(18)13-17)20-7-8-21-23(14-20)35-26(31-21)32-25(34)22-16-28-9-11-29-22/h1-9,11,13-14,16,27H,10,12,15H2,(H,30,33)(H,31,32,34)

InChIKey

RTGNLCLVEHTZRB-UHFFFAOYSA-N

Compound name

N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(pyrazine-2-carbonylamino)-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]+	483.15978	206.1
[M+Na]+	505.14172	212.3
[M-H]-	481.14522	213.8
[M+NH4]+	500.18632	212.3
[M+K]+	521.11566	204.6
[M+H-H2O]+	465.14976	195.2
[M+HCOO]-	527.15070	222.4
[M+CH3COO]-	541.16635	213.4
[M+Na-2H]-	503.12717	212.4
[M]+	482.15195	209.7
[M]-	482.15305	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.15978

206.1

[M+Na]+

505.14172

212.3

[M-H]-

481.14522

213.8

[M+NH4]+

500.18632

212.3

[M+K]+

521.11566

204.6

[M+H-H2O]+

465.14976

195.2

[M+HCOO]-

527.15070

222.4

[M+CH3COO]-

541.16635

213.4

[M+Na-2H]-

503.12717

212.4

[M]+

482.15195

209.7

[M]-

482.15305

209.7

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

Chembl253164

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe