PubChemLite - Chembl66491 (C28H38N8O5)

Structural Information

Molecular Formula

SMILES

CC(C)N1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCCN3CCOCC3)C)NC(=O)C4=CC(=CN4C)NC=O

InChI

InChI=1S/C28H38N8O5/c1-19(2)36-17-22(32-27(39)24-12-20(30-18-37)15-33(24)3)14-25(36)28(40)31-21-13-23(34(4)16-21)26(38)29-6-5-7-35-8-10-41-11-9-35/h12-19H,5-11H2,1-4H3,(H,29,38)(H,30,37)(H,31,40)(H,32,39)

InChIKey

SBIMIOIAVSUWOV-UHFFFAOYSA-N

Compound name

4-formamido-1-methyl-N-[5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]-1-propan-2-ylpyrrol-3-yl]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]+	567.30378	232.5
[M+Na]+	589.28572	232.6
[M-H]-	565.28922	242.8
[M+NH4]+	584.33032	233.5
[M+K]+	605.25966	231.3
[M+H-H2O]+	549.29376	221.8
[M+HCOO]-	611.29470	249.9
[M+CH3COO]-	625.31035	263.8
[M+Na-2H]-	587.27117	225.1
[M]+	566.29595	235.0
[M]-	566.29705	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.30378

232.5

[M+Na]+

589.28572

232.6

[M-H]-

565.28922

242.8

[M+NH4]+

584.33032

233.5

[M+K]+

605.25966

231.3

[M+H-H2O]+

549.29376

221.8

[M+HCOO]-

611.29470

249.9

[M+CH3COO]-

625.31035

263.8

[M+Na-2H]-

587.27117

225.1

[M]+

566.29595

235.0

[M]-

566.29705

235.0

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

Chembl66491

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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