PubChemLite - Chembl304511 (C38H51N9O5)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCCN3CCN(CC3)C)C)NC(=O)C4=CC(=CN4C)NC(=O)C5=CC(=CC=C5)OC

InChI

InChI=1S/C38H51N9O5/c1-26(2)11-14-47-25-30(42-37(50)33-21-28(23-45(33)5)40-35(48)27-9-7-10-31(19-27)52-6)22-34(47)38(51)41-29-20-32(44(4)24-29)36(49)39-12-8-13-46-17-15-43(3)16-18-46/h7,9-10,19-26H,8,11-18H2,1-6H3,(H,39,49)(H,40,48)(H,41,51)(H,42,50)

InChIKey

NBIJLPPJAGKKIV-UHFFFAOYSA-N

Compound name

4-[(3-methoxybenzoyl)amino]-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-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]+	714.40858	261.1
[M+Na]+	736.39052	258.4
[M-H]-	712.39402	272.8
[M+NH4]+	731.43512	256.1
[M+K]+	752.36446	256.0
[M+H-H2O]+	696.39856	249.3
[M+HCOO]-	758.39950	275.0
[M+CH3COO]-	772.41515	291.4
[M+Na-2H]-	734.37597	264.2
[M]+	713.40075	264.5
[M]-	713.40185	264.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

714.40858

261.1

[M+Na]+

736.39052

258.4

[M-H]-

712.39402

272.8

[M+NH4]+

731.43512

256.1

[M+K]+

752.36446

256.0

[M+H-H2O]+

696.39856

249.3

[M+HCOO]-

758.39950

275.0

[M+CH3COO]-

772.41515

291.4

[M+Na-2H]-

734.37597

264.2

[M]+

713.40075

264.5

[M]-

713.40185

264.5

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

Chembl304511

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe