PubChemLite - Chembl66395 (C31H45N9O4)

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

InChI

InChI=1S/C31H45N9O4/c1-22(2)7-10-40-20-25(35-30(43)27-15-23(33-21-41)18-37(27)4)17-28(40)31(44)34-24-16-26(38(5)19-24)29(42)32-8-6-9-39-13-11-36(3)12-14-39/h15-22H,6-14H2,1-5H3,(H,32,42)(H,33,41)(H,34,44)(H,35,43)

InChIKey

ASBBKGUFINYBJC-UHFFFAOYSA-N

Compound name

4-formamido-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]+	608.36672	242.2
[M+Na]+	630.34866	241.8
[M-H]-	606.35216	250.8
[M+NH4]+	625.39326	242.0
[M+K]+	646.32260	238.6
[M+H-H2O]+	590.35670	230.7
[M+HCOO]-	652.35764	258.2
[M+CH3COO]-	666.37329	272.9
[M+Na-2H]-	628.33411	233.0
[M]+	607.35889	244.7
[M]-	607.35999	244.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.36672

242.2

[M+Na]+

630.34866

241.8

[M-H]-

606.35216

250.8

[M+NH4]+

625.39326

242.0

[M+K]+

646.32260

238.6

[M+H-H2O]+

590.35670

230.7

[M+HCOO]-

652.35764

258.2

[M+CH3COO]-

666.37329

272.9

[M+Na-2H]-

628.33411

233.0

[M]+

607.35889

244.7

[M]-

607.35999

244.7

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

Chembl66395

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe