PubChemLite - Chembl253586 (C29H30N4O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)NC(=O)CCNCC4=CC=C(C=C4)C5=CC=CC=C5

InChI

InChI=1S/C29H30N4O2S/c34-27(16-17-30-19-20-10-12-22(13-11-20)21-6-2-1-3-7-21)31-24-14-15-25-26(18-24)36-29(32-25)33-28(35)23-8-4-5-9-23/h1-3,6-7,10-15,18,23,30H,4-5,8-9,16-17,19H2,(H,31,34)(H,32,33,35)

InChIKey

XZZBKAIDPAWXQU-UHFFFAOYSA-N

Compound name

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

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]+	499.21623	215.1
[M+Na]+	521.19817	218.0
[M-H]-	497.20167	227.0
[M+NH4]+	516.24277	224.0
[M+K]+	537.17211	211.2
[M+H-H2O]+	481.20621	205.5
[M+HCOO]-	543.20715	232.8
[M+CH3COO]-	557.22280	222.1
[M+Na-2H]-	519.18362	213.8
[M]+	498.20840	215.9
[M]-	498.20950	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.21623

215.1

[M+Na]+

521.19817

218.0

[M-H]-

497.20167

227.0

[M+NH4]+

516.24277

224.0

[M+K]+

537.17211

211.2

[M+H-H2O]+

481.20621

205.5

[M+HCOO]-

543.20715

232.8

[M+CH3COO]-

557.22280

222.1

[M+Na-2H]-

519.18362

213.8

[M]+

498.20840

215.9

[M]-

498.20950

215.9

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

Chembl253586

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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