PubChemLite - Chembl253163 (C27H23N5O2S)

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=CC=CC=N5

InChI

InChI=1S/C27H23N5O2S/c33-25(30-14-13-28-17-18-8-9-19-5-1-2-6-20(19)15-18)21-10-11-22-24(16-21)35-27(31-22)32-26(34)23-7-3-4-12-29-23/h1-12,15-16,28H,13-14,17H2,(H,30,33)(H,31,32,34)

InChIKey

SSHIYGABWWRRDO-UHFFFAOYSA-N

Compound name

N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(pyridine-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]+	482.16454	207.6
[M+Na]+	504.14648	213.3
[M-H]-	480.14998	216.2
[M+NH4]+	499.19108	215.1
[M+K]+	520.12042	205.7
[M+H-H2O]+	464.15452	197.1
[M+HCOO]-	526.15546	224.8
[M+CH3COO]-	540.17111	215.1
[M+Na-2H]-	502.13193	213.1
[M]+	481.15671	211.0
[M]-	481.15781	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.16454

207.6

[M+Na]+

504.14648

213.3

[M-H]-

480.14998

216.2

[M+NH4]+

499.19108

215.1

[M+K]+

520.12042

205.7

[M+H-H2O]+

464.15452

197.1

[M+HCOO]-

526.15546

224.8

[M+CH3COO]-

540.17111

215.1

[M+Na-2H]-

502.13193

213.1

[M]+

481.15671

211.0

[M]-

481.15781

211.0

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

Chembl253163

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe