PubChemLite - Chembl315278 (C35H48ClN11O4S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NCCCNC2CCCCC2)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C5=NSC(=C5Cl)NCCCCN

InChI

InChI=1S/C35H48ClN11O4S/c1-45-19-23(16-26(45)31(48)39-15-9-14-38-22-10-5-4-6-11-22)41-32(49)27-17-24(20-46(27)2)42-33(50)28-18-25(21-47(28)3)43-34(51)30-29(36)35(52-44-30)40-13-8-7-12-37/h16-22,38,40H,4-15,37H2,1-3H3,(H,39,48)(H,41,49)(H,42,50)(H,43,51)

InChIKey

CULHIABVIAJELR-UHFFFAOYSA-N

Compound name

5-(4-aminobutylamino)-4-chloro-N-[5-[[5-[[5-[3-(cyclohexylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,2-thiazole-3-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]+	754.33728	258.0
[M+Na]+	776.31922	267.4
[M-H]-	752.32272	257.6
[M+NH4]+	771.36382	262.7
[M+K]+	792.29316	270.1
[M+H-H2O]+	736.32726	238.3
[M+HCOO]-	798.32820	263.2
[M+CH3COO]-	812.34385	265.9
[M+Na-2H]-	774.30467	270.8
[M]+	753.32945	294.5
[M]-	753.33055	294.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

754.33728

258.0

[M+Na]+

776.31922

267.4

[M-H]-

752.32272

257.6

[M+NH4]+

771.36382

262.7

[M+K]+

792.29316

270.1

[M+H-H2O]+

736.32726

238.3

[M+HCOO]-

798.32820

263.2

[M+CH3COO]-

812.34385

265.9

[M+Na-2H]-

774.30467

270.8

[M]+

753.32945

294.5

[M]-

753.33055

294.5

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

Chembl315278

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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