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]+ 447.300606 210.1
[M+Na]+ 469.282548 208.4
[M-H]- 445.286054 217.9
[M+NH4]+ 464.327153 213.6
[M+K]+ 485.256488 208.4
[M+H-H2O]+ 429.290590 200.8
[M+HCOO]- 491.291531 217.3
[M+CH3COO]- 505.307181 213.1
[M+Na-2H]- 467.267996 204.9
[M]+ 446.29278142 197.9
[M]- 446.29387858 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.