PubChemLite - 210469-28-6 (C30H45N5O)

Structural Information

Molecular Formula

SMILES

CC1=C2C=CC(=NN2C(=N1)CCCCCCC(=O)C3=CC=CC=C3)NCCCCCCCCCCN

InChI

InChI=1S/C30H45N5O/c1-25-27-21-22-29(32-24-16-9-5-3-2-4-8-15-23-31)34-35(27)30(33-25)20-14-7-6-13-19-28(36)26-17-11-10-12-18-26/h10-12,17-18,21-22H,2-9,13-16,19-20,23-24,31H2,1H3,(H,32,34)

InChIKey

XPENDUCRFNZAFM-UHFFFAOYSA-N

Compound name

7-[2-(10-aminodecylamino)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenylheptan-1-one

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]+	492.36968	227.9
[M+Na]+	514.35162	230.1
[M-H]-	490.35512	229.2
[M+NH4]+	509.39622	232.9
[M+K]+	530.32556	221.7
[M+H-H2O]+	474.35966	215.0
[M+HCOO]-	536.36060	245.4
[M+CH3COO]-	550.37625	249.0
[M+Na-2H]-	512.33707	226.1
[M]+	491.36185	233.6
[M]-	491.36295	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.36968

227.9

[M+Na]+

514.35162

230.1

[M-H]-

490.35512

229.2

[M+NH4]+

509.39622

232.9

[M+K]+

530.32556

221.7

[M+H-H2O]+

474.35966

215.0

[M+HCOO]-

536.36060

245.4

[M+CH3COO]-

550.37625

249.0

[M+Na-2H]-

512.33707

226.1

[M]+

491.36185

233.6

[M]-

491.36295

233.6

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

210469-28-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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