PubChemLite - Chembl420182 (C28H38N8O4)

Structural Information

Molecular Formula

SMILES

CC(C)N1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCCN3CCCC3)C)NC(=O)C4=CC(=CN4C)NC=O

InChI

InChI=1S/C28H38N8O4/c1-19(2)36-17-22(32-27(39)24-12-20(30-18-37)15-33(24)3)14-25(36)28(40)31-21-13-23(34(4)16-21)26(38)29-8-7-11-35-9-5-6-10-35/h12-19H,5-11H2,1-4H3,(H,29,38)(H,30,37)(H,31,40)(H,32,39)

InChIKey

QBQNCTAKWXFKLN-UHFFFAOYSA-N

Compound name

4-formamido-1-methyl-N-[5-[[1-methyl-5-(3-pyrrolidin-1-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]-1-propan-2-ylpyrrol-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]+	551.30888	226.5
[M+Na]+	573.29082	227.0
[M-H]-	549.29432	237.6
[M+NH4]+	568.33542	231.6
[M+K]+	589.26476	225.4
[M+H-H2O]+	533.29886	216.5
[M+HCOO]-	595.29980	247.1
[M+CH3COO]-	609.31545	260.0
[M+Na-2H]-	571.27627	217.8
[M]+	550.30105	229.6
[M]-	550.30215	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.30888

226.5

[M+Na]+

573.29082

227.0

[M-H]-

549.29432

237.6

[M+NH4]+

568.33542

231.6

[M+K]+

589.26476

225.4

[M+H-H2O]+

533.29886

216.5

[M+HCOO]-

595.29980

247.1

[M+CH3COO]-

609.31545

260.0

[M+Na-2H]-

571.27627

217.8

[M]+

550.30105

229.6

[M]-

550.30215

229.6

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

Chembl420182

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe