138371-23-0 (C36H52N2O6)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)C(=O)C(CCCCC(CN2CCOCC2)C(=O)C3=CC=C(C=C3)OCCC)CN4CCOCC4

InChI

InChI=1S/C36H52N2O6/c1-3-21-43-33-13-9-29(10-14-33)35(39)31(27-37-17-23-41-24-18-37)7-5-6-8-32(28-38-19-25-42-26-20-38)36(40)30-11-15-34(16-12-30)44-22-4-2/h9-16,31-32H,3-8,17-28H2,1-2H3

InChIKey

SUYHRVLLUAZXKB-UHFFFAOYSA-N

Compound name

2,7-bis(morpholin-4-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione

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]+	609.389776	253.9
[M+Na]+	631.371718	247.3
[M-H]-	607.375224	259.7
[M+NH4]+	626.416323	247.7
[M+K]+	647.345658	245.7
[M+H-H2O]+	591.379760	238.7
[M+HCOO]-	653.380701	257.2
[M+CH3COO]-	667.396351	262.5
[M+Na-2H]-	629.357166	245.1
[M]+	608.38195142	253.3
[M]-	608.38304858	253.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.389776

253.9

[M+Na]+

631.371718

247.3

[M-H]-

607.375224

259.7

[M+NH4]+

626.416323

247.7

[M+K]+

647.345658

245.7

[M+H-H2O]+

591.379760

238.7

[M+HCOO]-

653.380701

257.2

[M+CH3COO]-

667.396351

262.5

[M+Na-2H]-

629.357166

245.1

[M]+

608.38195142

253.3

[M]-

608.38304858

253.3

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

138371-23-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe