PubChemLite - Chembl304558 (C31H38N8O5)

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)C)NC(=O)C4=CC(=CC=C4)OC

InChI

InChI=1S/C31H38N8O5/c1-36(2)12-8-11-32-29(41)25-14-22(18-37(25)3)34-31(43)27-16-23(19-39(27)5)35-30(42)26-15-21(17-38(26)4)33-28(40)20-9-7-10-24(13-20)44-6/h7,9-10,13-19H,8,11-12H2,1-6H3,(H,32,41)(H,33,40)(H,34,43)(H,35,42)

InChIKey

MVEANWPQILQZMS-UHFFFAOYSA-N

Compound name

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[(3-methoxybenzoyl)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]+	603.30378	241.4
[M+Na]+	625.28572	242.5
[M-H]-	601.28922	254.9
[M+NH4]+	620.33032	244.3
[M+K]+	641.25966	241.9
[M+H-H2O]+	585.29376	230.5
[M+HCOO]-	647.29470	265.5
[M+CH3COO]-	661.31035	276.3
[M+Na-2H]-	623.27117	235.1
[M]+	602.29595	248.7
[M]-	602.29705	248.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.30378

241.4

[M+Na]+

625.28572

242.5

[M-H]-

601.28922

254.9

[M+NH4]+

620.33032

244.3

[M+K]+

641.25966

241.9

[M+H-H2O]+

585.29376

230.5

[M+HCOO]-

647.29470

265.5

[M+CH3COO]-

661.31035

276.3

[M+Na-2H]-

623.27117

235.1

[M]+

602.29595

248.7

[M]-

602.29705

248.7

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

Chembl304558

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe