CID 20181

I.s. 3225

Structural Information

Molecular Formula
C27H36N2O3
SMILES
COCCCN1CC2(CN(CC(C1)(C2=O)C3=CC=CC=C3)CCCOC)C4=CC=CC=C4
InChI
InChI=1S/C27H36N2O3/c1-31-17-9-15-28-19-26(23-11-5-3-6-12-23)21-29(16-10-18-32-2)22-27(20-28,25(26)30)24-13-7-4-8-14-24/h3-8,11-14H,9-10,15-22H2,1-2H3
InChIKey
ZBIGGVBHNCOXRI-UHFFFAOYSA-N
Compound name
3,7-bis(3-methoxypropyl)-1,5-diphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.27258 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.279856 211.8
[M+Na]+ 459.261798 215.1
[M-H]- 435.265304 215.8
[M+NH4]+ 454.306403 222.9
[M+K]+ 475.235738 209.5
[M+H-H2O]+ 419.269840 198.6
[M+HCOO]- 481.270781 223.0
[M+CH3COO]- 495.286431 230.1
[M+Na-2H]- 457.247246 214.0
[M]+ 436.27203142 211.9
[M]- 436.27312858 211.9
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.