CID 20557

3,7-bis(3-hydroxypropyl)-1,5-diphenyl-3,7-diazabicyclo(3.3.1)nonan-9-one hydrochloride

Structural Information

Molecular Formula
C25H32N2O3
SMILES
C1C2(CN(CC(C2=O)(CN1CCCO)C3=CC=CC=C3)CCCO)C4=CC=CC=C4
InChI
InChI=1S/C25H32N2O3/c28-15-7-13-26-17-24(21-9-3-1-4-10-21)18-27(14-8-16-29)20-25(19-26,23(24)30)22-11-5-2-6-12-22/h1-6,9-12,28-29H,7-8,13-20H2
InChIKey
KTOWHSBTEFFPRK-UHFFFAOYSA-N
Compound name
3,7-bis(3-hydroxypropyl)-1,5-diphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

408.2413 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.24858 203.6
[M+Na]+ 431.23052 207.1
[M-H]- 407.23402 205.4
[M+NH4]+ 426.27512 214.6
[M+K]+ 447.20446 200.3
[M+H-H2O]+ 391.23856 191.9
[M+HCOO]- 453.23950 212.7
[M+CH3COO]- 467.25515 209.3
[M+Na-2H]- 429.21597 206.3
[M]+ 408.24075 199.9
[M]- 408.24185 199.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.