CID 3064495

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

Structural Information

Molecular Formula
C37H54N2O4
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.4084 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.41568 245.6
[M+Na]+ 613.39762 248.9
[M+NH4]+ 608.44222 247.2
[M+K]+ 629.37156 244.3
[M-H]- 589.40112 248.1
[M+Na-2H]- 611.38307 246.8
[M]+ 590.40785 246.5
[M]- 590.40895 246.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.