CID 3064491

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

Structural Information

Molecular Formula
C33H46N2O4
SMILES
COC1=CC=C(C=C1)C(=O)C(CC(CN2CCCCCC2)C(=O)C3=CC=C(C=C3)OC)CN4CCCCCC4
InChI
InChI=1S/C33H46N2O4/c1-38-30-15-11-26(12-16-30)32(36)28(24-34-19-7-3-4-8-20-34)23-29(25-35-21-9-5-6-10-22-35)33(37)27-13-17-31(39-2)18-14-27/h11-18,28-29H,3-10,19-25H2,1-2H3
InChIKey
BVUMFDFVOZVFKR-UHFFFAOYSA-N
Compound name
2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

534.34576 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.35304 232.7
[M+Na]+ 557.33498 236.6
[M+NH4]+ 552.37958 234.9
[M+K]+ 573.30892 232.8
[M-H]- 533.33848 235.4
[M+Na-2H]- 555.32043 234.8
[M]+ 534.34521 233.8
[M]- 534.34631 233.8
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.