CID 3078026

1,6-hexanedione, 2,5-bis(1-piperidinylmethyl)-1,6-diphenyl-, dihydrochloride

Structural Information

Molecular Formula
C30H40N2O2
SMILES
C1CCN(CC1)CC(CCC(CN2CCCCC2)C(=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C30H40N2O2/c33-29(25-13-5-1-6-14-25)27(23-31-19-9-3-10-20-31)17-18-28(24-32-21-11-4-12-22-32)30(34)26-15-7-2-8-16-26/h1-2,5-8,13-16,27-28H,3-4,9-12,17-24H2
InChIKey
QMGAUYTYMDHPOF-UHFFFAOYSA-N
Compound name
1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.309 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.31628 216.0
[M+Na]+ 483.29822 210.5
[M-H]- 459.30172 220.8
[M+NH4]+ 478.34282 218.3
[M+K]+ 499.27216 204.7
[M+H-H2O]+ 443.30626 201.9
[M+HCOO]- 505.30720 222.4
[M+CH3COO]- 519.32285 234.4
[M+Na-2H]- 481.28367 210.0
[M]+ 460.30845 205.9
[M]- 460.30955 205.9
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.