PubChemLite - Chembl253351 (C29H32N4O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C(=O)NC2=NC3=C(S2)C=C(C=C3)C(=O)NCCCNCC4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C29H32N4O2S/c34-27(31-16-6-15-30-19-20-11-12-21-7-4-5-10-23(21)17-20)24-13-14-25-26(18-24)36-29(32-25)33-28(35)22-8-2-1-3-9-22/h4-5,7,10-14,17-18,22,30H,1-3,6,8-9,15-16,19H2,(H,31,34)(H,32,33,35)

InChIKey

NCUSUDWRZAUCEC-UHFFFAOYSA-N

Compound name

2-(cyclohexanecarbonylamino)-N-[3-(naphthalen-2-ylmethylamino)propyl]-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]+	501.23188	212.6
[M+Na]+	523.21382	214.4
[M-H]-	499.21732	220.6
[M+NH4]+	518.25842	220.5
[M+K]+	539.18776	207.3
[M+H-H2O]+	483.22186	202.4
[M+HCOO]-	545.22280	226.2
[M+CH3COO]-	559.23845	218.4
[M+Na-2H]-	521.19927	214.3
[M]+	500.22405	212.1
[M]-	500.22515	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.23188

212.6

[M+Na]+

523.21382

214.4

[M-H]-

499.21732

220.6

[M+NH4]+

518.25842

220.5

[M+K]+

539.18776

207.3

[M+H-H2O]+

483.22186

202.4

[M+HCOO]-

545.22280

226.2

[M+CH3COO]-

559.23845

218.4

[M+Na-2H]-

521.19927

214.3

[M]+

500.22405

212.1

[M]-

500.22515

212.1

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

Chembl253351

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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