PubChemLite - Chembl306204 (C31H44N8O5)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCCN3CCOCC3)C)NC(=O)C4=CC(=CN4C)NC(=O)C

InChI

InChI=1S/C31H44N8O5/c1-21(2)7-10-39-20-25(35-30(42)27-15-23(18-37(27)5)33-22(3)40)17-28(39)31(43)34-24-16-26(36(4)19-24)29(41)32-8-6-9-38-11-13-44-14-12-38/h15-21H,6-14H2,1-5H3,(H,32,41)(H,33,40)(H,34,43)(H,35,42)

InChIKey

PYAKMOUFGHVZRK-UHFFFAOYSA-N

Compound name

4-acetamido-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-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]+	609.35072	244.7
[M+Na]+	631.33266	243.3
[M-H]-	607.33616	254.8
[M+NH4]+	626.37726	244.1
[M+K]+	647.30660	242.3
[M+H-H2O]+	591.34070	234.1
[M+HCOO]-	653.34164	260.3
[M+CH3COO]-	667.35729	272.3
[M+Na-2H]-	629.31811	235.2
[M]+	608.34289	247.7
[M]-	608.34399	247.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.35072

244.7

[M+Na]+

631.33266

243.3

[M-H]-

607.33616

254.8

[M+NH4]+

626.37726

244.1

[M+K]+

647.30660

242.3

[M+H-H2O]+

591.34070

234.1

[M+HCOO]-

653.34164

260.3

[M+CH3COO]-

667.35729

272.3

[M+Na-2H]-

629.31811

235.2

[M]+

608.34289

247.7

[M]-

608.34399

247.7

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

Chembl306204

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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