PubChemLite - 33310-71-3 (C48H65N5O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CCC(CCN2CCOCC2)(CN=CC(CCN3CCOCC3)(CCN4CCOCC4)C5=CC=CC6=CC=CC=C65)C7=CC=CC8=CC=CC=C87

InChI

InChI=1S/C48H65N5O4/c1-3-11-43-41(7-1)9-5-13-45(43)47(15-19-50-23-31-54-32-24-50,16-20-51-25-33-55-34-26-51)39-49-40-48(17-21-52-27-35-56-36-28-52,18-22-53-29-37-57-38-30-53)46-14-6-10-42-8-2-4-12-44(42)46/h1-14,39H,15-38,40H2

InChIKey

MODNXQSWLGUENC-UHFFFAOYSA-N

Compound name

4-morpholin-4-yl-2-(2-morpholin-4-ylethyl)-N-[4-morpholin-4-yl-2-(2-morpholin-4-ylethyl)-2-naphthalen-1-ylbutyl]-2-naphthalen-1-ylbutan-1-imine

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]+	776.51094	271.3
[M+Na]+	798.49288	261.3
[M-H]-	774.49638	279.6
[M+NH4]+	793.53748	253.9
[M+K]+	814.46682	258.2
[M+H-H2O]+	758.50092	249.7
[M+HCOO]-	820.50186	262.7
[M+CH3COO]-	834.51751	265.9
[M+Na-2H]-	796.47833	268.1
[M]+	775.50311	259.8
[M]-	775.50421	259.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

776.51094

271.3

[M+Na]+

798.49288

261.3

[M-H]-

774.49638

279.6

[M+NH4]+

793.53748

253.9

[M+K]+

814.46682

258.2

[M+H-H2O]+

758.50092

249.7

[M+HCOO]-

820.50186

262.7

[M+CH3COO]-

834.51751

265.9

[M+Na-2H]-

796.47833

268.1

[M]+

775.50311

259.8

[M]-

775.50421

259.8

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

33310-71-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe