CID 3064493

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

Structural Information

Molecular Formula
C35H50N2O4
SMILES
CCOC1=CC=C(C=C1)C(=O)C(CC(CN2CCCCCC2)C(=O)C3=CC=C(C=C3)OCC)CN4CCCCCC4
InChI
InChI=1S/C35H50N2O4/c1-3-40-32-17-13-28(14-18-32)34(38)30(26-36-21-9-5-6-10-22-36)25-31(27-37-23-11-7-8-12-24-37)35(39)29-15-19-33(20-16-29)41-4-2/h13-20,30-31H,3-12,21-27H2,1-2H3
InChIKey
CHGIQXRICGGUOO-UHFFFAOYSA-N
Compound name
2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.3771 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.38438 239.1
[M+Na]+ 585.36632 242.8
[M+NH4]+ 580.41092 241.1
[M+K]+ 601.34026 238.6
[M-H]- 561.36982 241.8
[M+Na-2H]- 583.35177 240.8
[M]+ 562.37655 240.2
[M]- 562.37765 240.2
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.