PubChemLite - Chembl68900 (C28H40N8O4)

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)NC=O

InChI

InChI=1S/C28H40N8O4/c1-18(2)35-15-20(30-17-37)11-25(35)28(40)31-21-12-23(34(7)14-21)27(39)32-22-13-24(36(16-22)19(3)4)26(38)29-9-8-10-33(5)6/h11-19H,8-10H2,1-7H3,(H,29,38)(H,30,37)(H,31,40)(H,32,39)

InChIKey

HAZQTHFJDVJZHC-UHFFFAOYSA-N

Compound name

N-[5-[3-(dimethylamino)propylcarbamoyl]-1-propan-2-ylpyrrol-3-yl]-4-[(4-formamido-1-propan-2-ylpyrrole-2-carbonyl)amino]-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	235.0
[M+Na]+	575.30648	235.9
[M-H]-	551.30998	245.0
[M+NH4]+	570.35108	240.3
[M+K]+	591.28042	235.6
[M+H-H2O]+	535.31452	224.6
[M+HCOO]-	597.31546	257.9
[M+CH3COO]-	611.33111	269.7
[M+Na-2H]-	573.29193	227.0
[M]+	552.31671	241.4
[M]-	552.31781	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.32454

235.0

[M+Na]+

575.30648

235.9

[M-H]-

551.30998

245.0

[M+NH4]+

570.35108

240.3

[M+K]+

591.28042

235.6

[M+H-H2O]+

535.31452

224.6

[M+HCOO]-

597.31546

257.9

[M+CH3COO]-

611.33111

269.7

[M+Na-2H]-

573.29193

227.0

[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.

Chembl68900

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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