PubChemLite - Chembl253162 (C28H24N4O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)C(=O)NCCNCC4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C28H24N4O2S/c33-26(30-15-14-29-18-19-10-11-20-6-4-5-9-22(20)16-19)23-12-13-24-25(17-23)35-28(31-24)32-27(34)21-7-2-1-3-8-21/h1-13,16-17,29H,14-15,18H2,(H,30,33)(H,31,32,34)

InChIKey

XREHBYFZBIEJIY-UHFFFAOYSA-N

Compound name

2-benzamido-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]+	481.16928	209.1
[M+Na]+	503.15122	214.4
[M-H]-	479.15472	218.8
[M+NH4]+	498.19582	218.0
[M+K]+	519.12516	206.9
[M+H-H2O]+	463.15926	199.0
[M+HCOO]-	525.16020	227.2
[M+CH3COO]-	539.17585	216.8
[M+Na-2H]-	501.13667	213.7
[M]+	480.16145	212.4
[M]-	480.16255	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.16928

209.1

[M+Na]+

503.15122

214.4

[M-H]-

479.15472

218.8

[M+NH4]+

498.19582

218.0

[M+K]+

519.12516

206.9

[M+H-H2O]+

463.15926

199.0

[M+HCOO]-

525.16020

227.2

[M+CH3COO]-

539.17585

216.8

[M+Na-2H]-

501.13667

213.7

[M]+

480.16145

212.4

[M]-

480.16255

212.4

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

Chembl253162

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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