CID 53675

77539-57-2

Structural Information

Molecular Formula
C26H26N2O3
SMILES
C=CC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC(=O)C5=CC=CC=C5)O
InChI
InChI=1S/C26H26N2O3/c1-2-17-16-28-13-11-19(17)14-24(28)25(29)21-10-12-27-23-9-8-20(15-22(21)23)31-26(30)18-6-4-3-5-7-18/h2-10,12,15,17,19,24-25,29H,1,11,13-14,16H2
InChIKey
RMIORKZWPHXLKV-UHFFFAOYSA-N
Compound name
[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.19434 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.20162 196.2
[M+Na]+ 437.18356 209.5
[M+NH4]+ 432.22816 205.0
[M+K]+ 453.15750 200.6
[M-H]- 413.18706 197.9
[M+Na-2H]- 435.16901 196.7
[M]+ 414.19379 198.6
[M]- 414.19489 198.6
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.