PubChemLite - Chembl262242 (C35H46N8O5)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCCN(C)C)C)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CC=C4)OC

InChI

InChI=1S/C35H46N8O5/c1-23(2)12-15-43-22-27(19-31(43)35(47)38-26-17-29(41(5)21-26)33(45)36-13-9-14-40(3)4)39-34(46)30-18-25(20-42(30)6)37-32(44)24-10-8-11-28(16-24)48-7/h8,10-11,16-23H,9,12-15H2,1-7H3,(H,36,45)(H,37,44)(H,38,47)(H,39,46)

InChIKey

UWDPSOFSWAXXBU-UHFFFAOYSA-N

Compound name

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-4-[(3-methoxybenzoyl)amino]-1-methylpyrrole-2-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]+	659.36641	257.1
[M+Na]+	681.34835	256.0
[M-H]-	657.35185	270.0
[M+NH4]+	676.39295	257.6
[M+K]+	697.32229	255.7
[M+H-H2O]+	641.35639	246.0
[M+HCOO]-	703.35733	278.9
[M+CH3COO]-	717.37298	287.7
[M+Na-2H]-	679.33380	248.3
[M]+	658.35858	265.0
[M]-	658.35968	265.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.36641

257.1

[M+Na]+

681.34835

256.0

[M-H]-

657.35185

270.0

[M+NH4]+

676.39295

257.6

[M+K]+

697.32229

255.7

[M+H-H2O]+

641.35639

246.0

[M+HCOO]-

703.35733

278.9

[M+CH3COO]-

717.37298

287.7

[M+Na-2H]-

679.33380

248.3

[M]+

658.35858

265.0

[M]-

658.35968

265.0

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

Chembl262242

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe