PubChemLite - Chembl67029 (C32H38N8O4)

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)/C=C/C4=CC=CC=C4

InChI

InChI=1S/C32H38N8O4/c1-37(2)15-9-14-33-30(42)26-17-24(20-38(26)3)35-32(44)28-18-25(21-40(28)5)36-31(43)27-16-23(19-39(27)4)34-29(41)13-12-22-10-7-6-8-11-22/h6-8,10-13,16-21H,9,14-15H2,1-5H3,(H,33,42)(H,34,41)(H,35,44)(H,36,43)/b13-12+

InChIKey

CNXJXKHLKPKQIY-OUKQBFOZSA-N

Compound name

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[(E)-3-phenylprop-2-enoyl]amino]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]+	599.30888	243.0
[M+Na]+	621.29082	243.6
[M-H]-	597.29432	255.9
[M+NH4]+	616.33542	245.8
[M+K]+	637.26476	241.3
[M+H-H2O]+	581.29886	231.6
[M+HCOO]-	643.29980	266.8
[M+CH3COO]-	657.31545	274.3
[M+Na-2H]-	619.27627	236.4
[M]+	598.30105	248.2
[M]-	598.30215	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.30888

243.0

[M+Na]+

621.29082

243.6

[M-H]-

597.29432

255.9

[M+NH4]+

616.33542

245.8

[M+K]+

637.26476

241.3

[M+H-H2O]+

581.29886

231.6

[M+HCOO]-

643.29980

266.8

[M+CH3COO]-

657.31545

274.3

[M+Na-2H]-

619.27627

236.4

[M]+

598.30105

248.2

[M]-

598.30215

248.2

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

Chembl67029

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe