PubChemLite - Chembl280761 (C26H36N8O4)

Structural Information

Molecular Formula

SMILES

CC(C)N1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCCN(C)C)C)NC(=O)C3=CC(=CN3C)NC=O

InChI

InChI=1S/C26H36N8O4/c1-17(2)34-15-20(30-25(37)22-10-18(28-16-35)13-32(22)5)12-23(34)26(38)29-19-11-21(33(6)14-19)24(36)27-8-7-9-31(3)4/h10-17H,7-9H2,1-6H3,(H,27,36)(H,28,35)(H,29,38)(H,30,37)

InChIKey

ORZKASPQPNNQHV-UHFFFAOYSA-N

Compound name

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-propan-2-ylpyrrol-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]+	525.29323	226.5
[M+Na]+	547.27517	228.5
[M-H]-	523.27867	236.7
[M+NH4]+	542.31977	232.9
[M+K]+	563.24911	227.8
[M+H-H2O]+	507.28321	216.0
[M+HCOO]-	569.28415	251.0
[M+CH3COO]-	583.29980	263.4
[M+Na-2H]-	545.26062	220.3
[M]+	524.28540	232.8
[M]-	524.28650	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.29323

226.5

[M+Na]+

547.27517

228.5

[M-H]-

523.27867

236.7

[M+NH4]+

542.31977

232.9

[M+K]+

563.24911

227.8

[M+H-H2O]+

507.28321

216.0

[M+HCOO]-

569.28415

251.0

[M+CH3COO]-

583.29980

263.4

[M+Na-2H]-

545.26062

220.3

[M]+

524.28540

232.8

[M]-

524.28650

232.8

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

Chembl280761

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe