PubChemLite - Schembl1842501 (C29H42N8O4)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C=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/C29H42N8O4/c1-19(2)9-12-37-18-23(33-28(40)25-13-21(16-36(25)7)31-20(3)38)15-26(37)29(41)32-22-14-24(35(6)17-22)27(39)30-10-8-11-34(4)5/h13-19H,8-12H2,1-7H3,(H,30,39)(H,31,38)(H,32,41)(H,33,40)

InChIKey

HEFANPLKFPHBIE-UHFFFAOYSA-N

Compound name

4-acetamido-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-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]+	567.34018	239.5
[M+Na]+	589.32212	240.0
[M-H]-	565.32562	249.3
[M+NH4]+	584.36672	244.3
[M+K]+	605.29606	239.5
[M+H-H2O]+	549.33016	229.0
[M+HCOO]-	611.33110	262.1
[M+CH3COO]-	625.34675	271.8
[M+Na-2H]-	587.30757	231.0
[M]+	566.33235	246.1
[M]-	566.33345	246.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.34018

239.5

[M+Na]+

589.32212

240.0

[M-H]-

565.32562

249.3

[M+NH4]+

584.36672

244.3

[M+K]+

605.29606

239.5

[M+H-H2O]+

549.33016

229.0

[M+HCOO]-

611.33110

262.1

[M+CH3COO]-

625.34675

271.8

[M+Na-2H]-

587.30757

231.0

[M]+

566.33235

246.1

[M]-

566.33345

246.1

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

Schembl1842501

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe