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 241.9
[M+Na]+ 613.39762 238.4
[M-H]- 589.40112 249.0
[M+NH4]+ 608.44222 241.0
[M+K]+ 629.37156 239.5
[M+H-H2O]+ 573.40566 231.4
[M+HCOO]- 635.40660 247.1
[M+CH3COO]- 649.42225 254.8
[M+Na-2H]- 611.38307 232.7
[M]+ 590.40785 234.5
[M]- 590.40895 234.5
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.