PubChemLite - N-[6-[3-[(4-phenylphenyl)methylamino]propanoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (C30H32N4O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C(=O)NC2=NC3=C(S2)C=C(C=C3)NC(=O)CCNCC4=CC=C(C=C4)C5=CC=CC=C5

InChI

InChI=1S/C30H32N4O2S/c35-28(17-18-31-20-21-11-13-23(14-12-21)22-7-3-1-4-8-22)32-25-15-16-26-27(19-25)37-30(33-26)34-29(36)24-9-5-2-6-10-24/h1,3-4,7-8,11-16,19,24,31H,2,5-6,9-10,17-18,20H2,(H,32,35)(H,33,34,36)

InChIKey

YBYNKGVWRANWHL-UHFFFAOYSA-N

Compound name

N-[6-[3-[(4-phenylphenyl)methylamino]propanoylamino]-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	217.3
[M+Na]+	535.21382	218.7
[M-H]-	511.21732	227.6
[M+NH4]+	530.25842	223.3
[M+K]+	551.18776	211.3
[M+H-H2O]+	495.22186	206.2
[M+HCOO]-	557.22280	232.1
[M+CH3COO]-	571.23845	222.9
[M+Na-2H]-	533.19927	217.5
[M]+	512.22405	215.6
[M]-	512.22515	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.23188

217.3

[M+Na]+

535.21382

218.7

[M-H]-

511.21732

227.6

[M+NH4]+

530.25842

223.3

[M+K]+

551.18776

211.3

[M+H-H2O]+

495.22186

206.2

[M+HCOO]-

557.22280

232.1

[M+CH3COO]-

571.23845

222.9

[M+Na-2H]-

533.19927

217.5

[M]+

512.22405

215.6

[M]-

512.22515

215.6

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

N-[6-[3-[(4-phenylphenyl)methylamino]propanoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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