PubChemLite - Chembl66928 (C28H40N8O4)

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

InChI

InChI=1S/C28H40N8O4/c1-19(2)8-11-36-17-22(32-27(39)24-12-20(30-18-37)15-34(24)5)14-25(36)28(40)31-21-13-23(35(6)16-21)26(38)29-9-7-10-33(3)4/h12-19H,7-11H2,1-6H3,(H,29,38)(H,30,37)(H,31,40)(H,32,39)

InChIKey

VCFTVROLBOMBFJ-UHFFFAOYSA-N

Compound name

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-4-formamido-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]+	553.32454	234.5
[M+Na]+	575.30648	235.7
[M-H]-	551.30998	244.3
[M+NH4]+	570.35108	239.8
[M+K]+	591.28042	234.7
[M+H-H2O]+	535.31452	223.8
[M+HCOO]-	597.31546	258.4
[M+CH3COO]-	611.33111	268.9
[M+Na-2H]-	573.29193	227.5
[M]+	552.31671	241.4
[M]-	552.31781	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.32454

234.5

[M+Na]+

575.30648

235.7

[M-H]-

551.30998

244.3

[M+NH4]+

570.35108

239.8

[M+K]+

591.28042

234.7

[M+H-H2O]+

535.31452

223.8

[M+HCOO]-

597.31546

258.4

[M+CH3COO]-

611.33111

268.9

[M+Na-2H]-

573.29193

227.5

[M]+

552.31671

241.4

[M]-

552.31781

241.4

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

Chembl66928

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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