PubChemLite - Chembl67225 (C27H36N8O4)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CN(C(=C1)C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCCN4CCCC4)C)C)C

InChI

InChI=1S/C27H36N8O4/c1-18(36)29-19-12-23(33(3)15-19)26(38)31-21-14-24(34(4)17-21)27(39)30-20-13-22(32(2)16-20)25(37)28-8-7-11-35-9-5-6-10-35/h12-17H,5-11H2,1-4H3,(H,28,37)(H,29,36)(H,30,39)(H,31,38)

InChIKey

OZMIXSRXDUHGIV-UHFFFAOYSA-N

Compound name

4-acetamido-1-methyl-N-[1-methyl-5-[[1-methyl-5-(3-pyrrolidin-1-ylpropylcarbamoyl)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]+	537.29323	223.2
[M+Na]+	559.27517	224.2
[M-H]-	535.27867	234.4
[M+NH4]+	554.31977	228.9
[M+K]+	575.24911	222.8
[M+H-H2O]+	519.28321	213.4
[M+HCOO]-	581.28415	244.1
[M+CH3COO]-	595.29980	256.8
[M+Na-2H]-	557.26062	214.8
[M]+	536.28540	225.9
[M]-	536.28650	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.29323

223.2

[M+Na]+

559.27517

224.2

[M-H]-

535.27867

234.4

[M+NH4]+

554.31977

228.9

[M+K]+

575.24911

222.8

[M+H-H2O]+

519.28321

213.4

[M+HCOO]-

581.28415

244.1

[M+CH3COO]-

595.29980

256.8

[M+Na-2H]-

557.26062

214.8

[M]+

536.28540

225.9

[M]-

536.28650

225.9

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

Chembl67225

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe