CID 3078324

2,7-bis((hexahydro-1h-azepin-1-yl)methyl)-1,8-diphenyl-1,8-octanedione dihydrochloride

Structural Information

Molecular Formula
C34H48N2O2
SMILES
C1CCCN(CC1)CC(CCCCC(CN2CCCCCC2)C(=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C34H48N2O2/c37-33(29-17-7-5-8-18-29)31(27-35-23-13-1-2-14-24-35)21-11-12-22-32(28-36-25-15-3-4-16-26-36)34(38)30-19-9-6-10-20-30/h5-10,17-20,31-32H,1-4,11-16,21-28H2
InChIKey
HVZGJQJCZNVDDB-UHFFFAOYSA-N
Compound name
2,7-bis(azepan-1-ylmethyl)-1,8-diphenyloctane-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.3716 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.37888 227.2
[M+Na]+ 539.36082 223.7
[M-H]- 515.36432 234.1
[M+NH4]+ 534.40542 228.3
[M+K]+ 555.33476 223.0
[M+H-H2O]+ 499.36886 217.1
[M+HCOO]- 561.36980 232.9
[M+CH3COO]- 575.38545 243.3
[M+Na-2H]- 537.34627 219.9
[M]+ 516.37105 216.2
[M]- 516.37215 216.2
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.