PubChemLite - Chembl252752 (C25H26N4O2S)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)NC1=NC2=C(S1)C=C(C=C2)C(=O)NCCNCC3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C25H26N4O2S/c1-16(2)23(30)29-25-28-21-10-9-20(14-22(21)32-25)24(31)27-12-11-26-15-17-7-8-18-5-3-4-6-19(18)13-17/h3-10,13-14,16,26H,11-12,15H2,1-2H3,(H,27,31)(H,28,29,30)

InChIKey

LCKCEUCYWJQNFE-UHFFFAOYSA-N

Compound name

2-(2-methylpropanoylamino)-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]+	447.18492	204.5
[M+Na]+	469.16686	209.4
[M-H]-	445.17036	211.2
[M+NH4]+	464.21146	215.4
[M+K]+	485.14080	203.3
[M+H-H2O]+	429.17490	195.5
[M+HCOO]-	491.17584	221.2
[M+CH3COO]-	505.19149	212.4
[M+Na-2H]-	467.15231	206.9
[M]+	446.17709	208.8
[M]-	446.17819	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.18492

204.5

[M+Na]+

469.16686

209.4

[M-H]-

445.17036

211.2

[M+NH4]+

464.21146

215.4

[M+K]+

485.14080

203.3

[M+H-H2O]+

429.17490

195.5

[M+HCOO]-

491.17584

221.2

[M+CH3COO]-

505.19149

212.4

[M+Na-2H]-

467.15231

206.9

[M]+

446.17709

208.8

[M]-

446.17819

208.8

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

Chembl252752

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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