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 194.2
[M+Na]+ 437.18356 195.1
[M-H]- 413.18706 192.6
[M+NH4]+ 432.22816 204.9
[M+K]+ 453.15750 189.2
[M+H-H2O]+ 397.19160 182.6
[M+HCOO]- 459.19254 197.0
[M+CH3COO]- 473.20819 198.6
[M+Na-2H]- 435.16901 199.7
[M]+ 414.19379 193.6
[M]- 414.19489 193.6
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.