PubChemLite - Chembl304723 (C28H38N8O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCCN(C)C)C)C4CCCC4)NC=O

InChI

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

InChIKey

QLQVEVALIKPICT-UHFFFAOYSA-N

Compound name

N-[1-cyclopentyl-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-formamido-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]+	551.30888	226.2
[M+Na]+	573.29082	226.2
[M-H]-	549.29432	239.4
[M+NH4]+	568.33542	232.8
[M+K]+	589.26476	225.6
[M+H-H2O]+	533.29886	216.1
[M+HCOO]-	595.29980	250.3
[M+CH3COO]-	609.31545	264.6
[M+Na-2H]-	571.27627	218.9
[M]+	550.30105	229.8
[M]-	550.30215	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.30888

226.2

[M+Na]+

573.29082

226.2

[M-H]-

549.29432

239.4

[M+NH4]+

568.33542

232.8

[M+K]+

589.26476

225.6

[M+H-H2O]+

533.29886

216.1

[M+HCOO]-

595.29980

250.3

[M+CH3COO]-

609.31545

264.6

[M+Na-2H]-

571.27627

218.9

[M]+

550.30105

229.8

[M]-

550.30215

229.8

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

Chembl304723

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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