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]+ 415.201616 194.2
[M+Na]+ 437.183558 195.1
[M-H]- 413.187064 192.6
[M+NH4]+ 432.228163 204.9
[M+K]+ 453.157498 189.2
[M+H-H2O]+ 397.191600 182.6
[M+HCOO]- 459.192541 197.0
[M+CH3COO]- 473.208191 198.6
[M+Na-2H]- 435.169006 199.7
[M]+ 414.19379142 193.6
[M]- 414.19488858 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.