PubChemLite - Chembl252546 (C28H32N4OS)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CNC2=NC3=C(S2)C=C(C=C3)C(=O)NCCNCC4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C28H32N4OS/c33-27(30-15-14-29-18-21-10-11-22-8-4-5-9-23(22)16-21)24-12-13-25-26(17-24)34-28(32-25)31-19-20-6-2-1-3-7-20/h4-5,8-13,16-17,20,29H,1-3,6-7,14-15,18-19H2,(H,30,33)(H,31,32)

InChIKey

VTISSKMIJQKOJN-UHFFFAOYSA-N

Compound name

2-(cyclohexylmethylamino)-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]+	473.23696	204.9
[M+Na]+	495.21890	207.6
[M-H]-	471.22240	213.0
[M+NH4]+	490.26350	214.2
[M+K]+	511.19284	199.7
[M+H-H2O]+	455.22694	194.7
[M+HCOO]-	517.22788	219.6
[M+CH3COO]-	531.24353	211.5
[M+Na-2H]-	493.20435	207.7
[M]+	472.22913	204.1
[M]-	472.23023	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.23696

204.9

[M+Na]+

495.21890

207.6

[M-H]-

471.22240

213.0

[M+NH4]+

490.26350

214.2

[M+K]+

511.19284

199.7

[M+H-H2O]+

455.22694

194.7

[M+HCOO]-

517.22788

219.6

[M+CH3COO]-

531.24353

211.5

[M+Na-2H]-

493.20435

207.7

[M]+

472.22913

204.1

[M]-

472.23023

204.1

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

Chembl252546

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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