PubChemLite - Chembl252958 (C27H28N4O3S)

Structural Information

Molecular Formula

SMILES

C1COCCC1C(=O)NC2=NC3=C(S2)C=C(C=C3)C(=O)NCCNCC4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C27H28N4O3S/c32-25(29-12-11-28-17-18-5-6-19-3-1-2-4-21(19)15-18)22-7-8-23-24(16-22)35-27(30-23)31-26(33)20-9-13-34-14-10-20/h1-8,15-16,20,28H,9-14,17H2,(H,29,32)(H,30,31,33)

InChIKey

DUBHSECPDVCWTB-UHFFFAOYSA-N

Compound name

N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(oxane-4-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]+	489.19548	209.0
[M+Na]+	511.17742	211.7
[M-H]-	487.18092	218.1
[M+NH4]+	506.22202	216.0
[M+K]+	527.15136	206.7
[M+H-H2O]+	471.18546	199.1
[M+HCOO]-	533.18640	222.7
[M+CH3COO]-	547.20205	215.6
[M+Na-2H]-	509.16287	212.0
[M]+	488.18765	209.8
[M]-	488.18875	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.19548

209.0

[M+Na]+

511.17742

211.7

[M-H]-

487.18092

218.1

[M+NH4]+

506.22202

216.0

[M+K]+

527.15136

206.7

[M+H-H2O]+

471.18546

199.1

[M+HCOO]-

533.18640

222.7

[M+CH3COO]-

547.20205

215.6

[M+Na-2H]-

509.16287

212.0

[M]+

488.18765

209.8

[M]-

488.18875

209.8

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

Chembl252958

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe