PubChemLite - Chembl253352 (C30H34N4O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C(=O)NC2=NC3=C(S2)C=C(C=C3)C(=O)NCCCCNCC4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C30H34N4O2S/c35-28(32-17-7-6-16-31-20-21-12-13-22-8-4-5-11-24(22)18-21)25-14-15-26-27(19-25)37-30(33-26)34-29(36)23-9-2-1-3-10-23/h4-5,8,11-15,18-19,23,31H,1-3,6-7,9-10,16-17,20H2,(H,32,35)(H,33,34,36)

InChIKey

VVMDSTLRGNILOC-UHFFFAOYSA-N

Compound name

2-(cyclohexanecarbonylamino)-N-[4-(naphthalen-2-ylmethylamino)butyl]-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]+	515.24751	216.6
[M+Na]+	537.22945	217.8
[M-H]-	513.23295	224.4
[M+NH4]+	532.27405	223.8
[M+K]+	553.20339	210.6
[M+H-H2O]+	497.23749	206.2
[M+HCOO]-	559.23843	229.8
[M+CH3COO]-	573.25408	221.9
[M+Na-2H]-	535.21490	217.8
[M]+	514.23968	216.3
[M]-	514.24078	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.24751

216.6

[M+Na]+

537.22945

217.8

[M-H]-

513.23295

224.4

[M+NH4]+

532.27405

223.8

[M+K]+

553.20339

210.6

[M+H-H2O]+

497.23749

206.2

[M+HCOO]-

559.23843

229.8

[M+CH3COO]-

573.25408

221.9

[M+Na-2H]-

535.21490

217.8

[M]+

514.23968

216.3

[M]-

514.24078

216.3

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

Chembl253352

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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