PubChemLite - Chembl304145 (C36H48N8O5)

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)CC4=CC=C(C=C4)OC

InChI

InChI=1S/C36H48N8O5/c1-24(2)13-16-44-23-28(20-32(44)36(48)39-27-19-30(42(5)22-27)34(46)37-14-8-15-41(3)4)40-35(47)31-18-26(21-43(31)6)38-33(45)17-25-9-11-29(49-7)12-10-25/h9-12,18-24H,8,13-17H2,1-7H3,(H,37,46)(H,38,45)(H,39,48)(H,40,47)

InChIKey

GHVQYUHGGLAJPC-UHFFFAOYSA-N

Compound name

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-4-[[2-(4-methoxyphenyl)acetyl]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]+	673.38204	260.9
[M+Na]+	695.36398	259.4
[M-H]-	671.36748	273.6
[M+NH4]+	690.40858	260.9
[M+K]+	711.33792	258.9
[M+H-H2O]+	655.37202	249.6
[M+HCOO]-	717.37296	282.4
[M+CH3COO]-	731.38861	290.3
[M+Na-2H]-	693.34943	251.7
[M]+	672.37421	269.1
[M]-	672.37531	269.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.38204

260.9

[M+Na]+

695.36398

259.4

[M-H]-

671.36748

273.6

[M+NH4]+

690.40858

260.9

[M+K]+

711.33792

258.9

[M+H-H2O]+

655.37202

249.6

[M+HCOO]-

717.37296

282.4

[M+CH3COO]-

731.38861

290.3

[M+Na-2H]-

693.34943

251.7

[M]+

672.37421

269.1

[M]-

672.37531

269.1

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

Chembl304145

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe