CID 3064483

104802-58-6

Structural Information

Molecular Formula
C29H38N2O2
SMILES
C1CCCN(CC1)C(CC(C(=O)C2=CC=CC=C2)N3CCCCCC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C29H38N2O2/c32-28(24-15-7-5-8-16-24)26(30-19-11-1-2-12-20-30)23-27(31-21-13-3-4-14-22-31)29(33)25-17-9-6-10-18-25/h5-10,15-18,26-27H,1-4,11-14,19-23H2
InChIKey
AJYQYVISBQERST-UHFFFAOYSA-N
Compound name
2,4-bis(azepan-1-yl)-1,5-diphenylpentane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.29333 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.30061 210.1
[M+Na]+ 469.28255 208.4
[M-H]- 445.28605 217.9
[M+NH4]+ 464.32715 213.6
[M+K]+ 485.25649 208.4
[M+H-H2O]+ 429.29059 200.8
[M+HCOO]- 491.29153 217.3
[M+CH3COO]- 505.30718 213.1
[M+Na-2H]- 467.26800 204.9
[M]+ 446.29278 197.9
[M]- 446.29388 197.9
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.