CID 11971080

2,4-bis((hexahydro-1h-azepin-1-yl)methyl)-1,5-diphenyl-1,5-pentanedione dihydrochloride

Structural Information

Molecular Formula
C31H42N2O2
SMILES
C1CCCN(CC1)CC(CC(CN2CCCCCC2)C(=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C31H42N2O2/c34-30(26-15-7-5-8-16-26)28(24-32-19-11-1-2-12-20-32)23-29(25-33-21-13-3-4-14-22-33)31(35)27-17-9-6-10-18-27/h5-10,15-18,28-29H,1-4,11-14,19-25H2
InChIKey
QTVAJIUBSFTBMP-UHFFFAOYSA-N
Compound name
2,4-bis(azepan-1-ylmethyl)-1,5-diphenylpentane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.32462 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.33190 217.0
[M+Na]+ 497.31384 214.6
[M-H]- 473.31734 224.4
[M+NH4]+ 492.35844 219.6
[M+K]+ 513.28778 214.3
[M+H-H2O]+ 457.32188 207.4
[M+HCOO]- 519.32282 223.6
[M+CH3COO]- 533.33847 219.2
[M+Na-2H]- 495.29929 211.0
[M]+ 474.32407 205.3
[M]- 474.32517 205.3
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.