PubChemLite - Chembl304110 (C30H44N8O4)

Structural Information

Molecular Formula

SMILES

CC(C)N1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCCN(C)C)C(C)C)C(C)C)NC=O

InChI

InChI=1S/C30H44N8O4/c1-19(2)36-15-22(32-18-39)12-26(36)29(41)34-24-14-27(38(17-24)21(5)6)30(42)33-23-13-25(37(16-23)20(3)4)28(40)31-10-9-11-35(7)8/h12-21H,9-11H2,1-8H3,(H,31,40)(H,32,39)(H,33,42)(H,34,41)

InChIKey

LXDLAYMKPDMJMP-UHFFFAOYSA-N

Compound name

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-propan-2-ylpyrrol-3-yl]carbamoyl]-1-propan-2-ylpyrrol-3-yl]-4-formamido-1-propan-2-ylpyrrole-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]+	581.35588	243.3
[M+Na]+	603.33782	242.9
[M-H]-	579.34132	253.1
[M+NH4]+	598.38242	247.4
[M+K]+	619.31176	243.1
[M+H-H2O]+	563.34586	233.0
[M+HCOO]-	625.34680	264.6
[M+CH3COO]-	639.36245	275.9
[M+Na-2H]-	601.32327	233.5
[M]+	580.34805	249.8
[M]-	580.34915	249.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.35588

243.3

[M+Na]+

603.33782

242.9

[M-H]-

579.34132

253.1

[M+NH4]+

598.38242

247.4

[M+K]+

619.31176

243.1

[M+H-H2O]+

563.34586

233.0

[M+HCOO]-

625.34680

264.6

[M+CH3COO]-

639.36245

275.9

[M+Na-2H]-

601.32327

233.5

[M]+

580.34805

249.8

[M]-

580.34915

249.8

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

Chembl304110

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe