PubChemLite - Chembl251944 (C30H32N4O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C(=O)NC2=NC3=C(S2)C=C(C=C3)C(=O)N4CCC(C4)NCC5=CC6=CC=CC=C6C=C5

InChI

InChI=1S/C30H32N4O2S/c35-28(22-7-2-1-3-8-22)33-30-32-26-13-12-24(17-27(26)37-30)29(36)34-15-14-25(19-34)31-18-20-10-11-21-6-4-5-9-23(21)16-20/h4-6,9-13,16-17,22,25,31H,1-3,7-8,14-15,18-19H2,(H,32,33,35)

InChIKey

AVNRQNCIDFQTAS-UHFFFAOYSA-N

Compound name

N-[6-[3-(naphthalen-2-ylmethylamino)pyrrolidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

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]+	513.23188	216.5
[M+Na]+	535.21382	218.9
[M-H]-	511.21732	227.1
[M+NH4]+	530.25842	224.5
[M+K]+	551.18776	212.0
[M+H-H2O]+	495.22186	206.8
[M+HCOO]-	557.22280	227.1
[M+CH3COO]-	571.23845	222.3
[M+Na-2H]-	533.19927	213.1
[M]+	512.22405	213.9
[M]-	512.22515	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.23188

216.5

[M+Na]+

535.21382

218.9

[M-H]-

511.21732

227.1

[M+NH4]+

530.25842

224.5

[M+K]+

551.18776

212.0

[M+H-H2O]+

495.22186

206.8

[M+HCOO]-

557.22280

227.1

[M+CH3COO]-

571.23845

222.3

[M+Na-2H]-

533.19927

213.1

[M]+

512.22405

213.9

[M]-

512.22515

213.9

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

Chembl251944

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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