PubChemLite - Chembl21153 (C32H47N9O4)

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)C

InChI

InChI=1S/C32H47N9O4/c1-22(2)8-11-41-21-26(36-31(44)28-16-24(19-39(28)6)34-23(3)42)18-29(41)32(45)35-25-17-27(38(5)20-25)30(43)33-9-7-10-40-14-12-37(4)13-15-40/h16-22H,7-15H2,1-6H3,(H,33,43)(H,34,42)(H,35,45)(H,36,44)

InChIKey

NAEPVSQVKFZCPL-UHFFFAOYSA-N

Compound name

4-acetamido-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]+	622.38238	246.3
[M+Na]+	644.36432	245.3
[M-H]-	620.36782	255.1
[M+NH4]+	639.40892	245.7
[M+K]+	660.33826	242.7
[M+H-H2O]+	604.37236	235.2
[M+HCOO]-	666.37330	261.2
[M+CH3COO]-	680.38895	275.9
[M+Na-2H]-	642.34977	235.9
[M]+	621.37455	248.7
[M]-	621.37565	248.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.38238

246.3

[M+Na]+

644.36432

245.3

[M-H]-

620.36782

255.1

[M+NH4]+

639.40892

245.7

[M+K]+

660.33826

242.7

[M+H-H2O]+

604.37236

235.2

[M+HCOO]-

666.37330

261.2

[M+CH3COO]-

680.38895

275.9

[M+Na-2H]-

642.34977

235.9

[M]+

621.37455

248.7

[M]-

621.37565

248.7

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

Chembl21153

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe