PubChemLite - Chembl429491 (C31H36N4O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C(=O)NC2=NC3=C(S2)C=C(C=C3)C(=O)NCCCCCNCC4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C31H36N4O2S/c36-29(33-18-8-2-7-17-32-21-22-13-14-23-9-5-6-12-25(23)19-22)26-15-16-27-28(20-26)38-31(34-27)35-30(37)24-10-3-1-4-11-24/h5-6,9,12-16,19-20,24,32H,1-4,7-8,10-11,17-18,21H2,(H,33,36)(H,34,35,37)

InChIKey

OZPJYFKVXGFPAS-UHFFFAOYSA-N

Compound name

2-(cyclohexanecarbonylamino)-N-[5-(naphthalen-2-ylmethylamino)pentyl]-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]+	529.26318	220.5
[M+Na]+	551.24512	221.3
[M-H]-	527.24862	228.0
[M+NH4]+	546.28972	227.1
[M+K]+	567.21906	213.8
[M+H-H2O]+	511.25316	209.9
[M+HCOO]-	573.25410	233.4
[M+CH3COO]-	587.26975	225.4
[M+Na-2H]-	549.23057	221.3
[M]+	528.25535	220.5
[M]-	528.25645	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.26318

220.5

[M+Na]+

551.24512

221.3

[M-H]-

527.24862

228.0

[M+NH4]+

546.28972

227.1

[M+K]+

567.21906

213.8

[M+H-H2O]+

511.25316

209.9

[M+HCOO]-

573.25410

233.4

[M+CH3COO]-

587.26975

225.4

[M+Na-2H]-

549.23057

221.3

[M]+

528.25535

220.5

[M]-

528.25645

220.5

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

Chembl429491

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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