PubChemLite - Chembl1185462 (C21H27N9O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)N

InChI

InChI=1S/C21H27N9O3/c1-28-9-12(22)6-15(28)20(32)26-14-8-17(30(3)11-14)21(33)27-13-7-16(29(2)10-13)19(31)25-5-4-18(23)24/h6-11H,4-5,22H2,1-3H3,(H3,23,24)(H,25,31)(H,26,32)(H,27,33)

InChIKey

HHASBDZCPGTUKJ-UHFFFAOYSA-N

Compound name

4-amino-N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-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]+	454.23098	205.3
[M+Na]+	476.21292	209.0
[M-H]-	452.21642	214.2
[M+NH4]+	471.25752	213.4
[M+K]+	492.18686	207.0
[M+H-H2O]+	436.22096	195.2
[M+HCOO]-	498.22190	230.7
[M+CH3COO]-	512.23755	249.3
[M+Na-2H]-	474.19837	200.8
[M]+	453.22315	205.1
[M]-	453.22425	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.23098

205.3

[M+Na]+

476.21292

209.0

[M-H]-

452.21642

214.2

[M+NH4]+

471.25752

213.4

[M+K]+

492.18686

207.0

[M+H-H2O]+

436.22096

195.2

[M+HCOO]-

498.22190

230.7

[M+CH3COO]-

512.23755

249.3

[M+Na-2H]-

474.19837

200.8

[M]+

453.22315

205.1

[M]-

453.22425

205.1

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

Chembl1185462

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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