2,4-bis((hexahydro-1h-azepin-1-yl)methyl)-1,5-bis(4-propoxyphenyl)-1,5-pentanedione 2hcl (C37H54N2O4)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)C(=O)C(CC(CN2CCCCCC2)C(=O)C3=CC=C(C=C3)OCCC)CN4CCCCCC4

InChI

InChI=1S/C37H54N2O4/c1-3-25-42-34-17-13-30(14-18-34)36(40)32(28-38-21-9-5-6-10-22-38)27-33(29-39-23-11-7-8-12-24-39)37(41)31-15-19-35(20-16-31)43-26-4-2/h13-20,32-33H,3-12,21-29H2,1-2H3

InChIKey

FKQODEXMCHSCOS-UHFFFAOYSA-N

Compound name

2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-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]+	591.415676	241.9
[M+Na]+	613.397618	238.4
[M-H]-	589.401124	249.0
[M+NH4]+	608.442223	241.0
[M+K]+	629.371558	239.5
[M+H-H2O]+	573.405660	231.4
[M+HCOO]-	635.406601	247.1
[M+CH3COO]-	649.422251	254.8
[M+Na-2H]-	611.383066	232.7
[M]+	590.40785142	234.5
[M]-	590.40894858	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.415676

241.9

[M+Na]+

613.397618

238.4

[M-H]-

589.401124

249.0

[M+NH4]+

608.442223

241.0

[M+K]+

629.371558

239.5

[M+H-H2O]+

573.405660

231.4

[M+HCOO]-

635.406601

247.1

[M+CH3COO]-

649.422251

254.8

[M+Na-2H]-

611.383066

232.7

[M]+

590.40785142

234.5

[M]-

590.40894858

234.5

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

2,4-bis((hexahydro-1h-azepin-1-yl)methyl)-1,5-bis(4-propoxyphenyl)-1,5-pentanedione 2hcl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe