PubChemLite - Chembl68872 (C27H38N8O4)

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)C

InChI

InChI=1S/C27H38N8O4/c1-17(2)35-16-21(31-26(38)23-11-19(14-34(23)7)29-18(3)36)13-24(35)27(39)30-20-12-22(33(6)15-20)25(37)28-9-8-10-32(4)5/h11-17H,8-10H2,1-7H3,(H,28,37)(H,29,36)(H,30,39)(H,31,38)

InChIKey

AWKKNVWARIWPIJ-UHFFFAOYSA-N

Compound name

4-acetamido-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-propan-2-ylpyrrol-3-yl]-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]+	539.30888	231.4
[M+Na]+	561.29082	232.8
[M-H]-	537.29432	241.6
[M+NH4]+	556.33542	237.3
[M+K]+	577.26476	232.7
[M+H-H2O]+	521.29886	221.2
[M+HCOO]-	583.29980	254.7
[M+CH3COO]-	597.31545	266.4
[M+Na-2H]-	559.27627	223.8
[M]+	538.30105	237.4
[M]-	538.30215	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.30888

231.4

[M+Na]+

561.29082

232.8

[M-H]-

537.29432

241.6

[M+NH4]+

556.33542

237.3

[M+K]+

577.26476

232.7

[M+H-H2O]+

521.29886

221.2

[M+HCOO]-

583.29980

254.7

[M+CH3COO]-

597.31545

266.4

[M+Na-2H]-

559.27627

223.8

[M]+

538.30105

237.4

[M]-

538.30215

237.4

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

Chembl68872

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe