PubChemLite - Chembl251927 (C34H34N4O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C(=O)NC2=NC3=C(S2)C=C(C=C3)C(=O)NCC4=CC=C(C=C4)CNCC5=CC6=CC=CC=C6C=C5

InChI

InChI=1S/C34H34N4O2S/c39-32(29-16-17-30-31(19-29)41-34(37-30)38-33(40)27-7-2-1-3-8-27)36-22-24-12-10-23(11-13-24)20-35-21-25-14-15-26-6-4-5-9-28(26)18-25/h4-6,9-19,27,35H,1-3,7-8,20-22H2,(H,36,39)(H,37,38,40)

InChIKey

VVKAQCHOXVGFCE-UHFFFAOYSA-N

Compound name

2-(cyclohexanecarbonylamino)-N-[[4-[(naphthalen-2-ylmethylamino)methyl]phenyl]methyl]-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]+	563.24751	226.5
[M+Na]+	585.22945	227.9
[M-H]-	561.23295	237.1
[M+NH4]+	580.27405	231.2
[M+K]+	601.20339	220.0
[M+H-H2O]+	545.23749	215.0
[M+HCOO]-	607.23843	239.4
[M+CH3COO]-	621.25408	231.2
[M+Na-2H]-	583.21490	227.6
[M]+	562.23968	225.2
[M]-	562.24078	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.24751

226.5

[M+Na]+

585.22945

227.9

[M-H]-

561.23295

237.1

[M+NH4]+

580.27405

231.2

[M+K]+

601.20339

220.0

[M+H-H2O]+

545.23749

215.0

[M+HCOO]-

607.23843

239.4

[M+CH3COO]-

621.25408

231.2

[M+Na-2H]-

583.21490

227.6

[M]+

562.23968

225.2

[M]-

562.24078

225.2

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

Chembl251927

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe