CID 20557

I.s. 3232

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]+ 409.248576 203.6
[M+Na]+ 431.230518 207.1
[M-H]- 407.234024 205.4
[M+NH4]+ 426.275123 214.6
[M+K]+ 447.204458 200.3
[M+H-H2O]+ 391.238560 191.9
[M+HCOO]- 453.239501 212.7
[M+CH3COO]- 467.255151 209.3
[M+Na-2H]- 429.215966 206.3
[M]+ 408.24075142 199.9
[M]- 408.24184858 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.