CID 3085408

N-benzylcinchonidinium chloride

Structural Information

Molecular Formula
C26H29N2O
SMILES
C=CC1C[N+]2(CCC1CC2C(C3=CC=NC4=CC=CC=C34)O)CC5=CC=CC=C5
InChI
InChI=1S/C26H29N2O/c1-2-20-18-28(17-19-8-4-3-5-9-19)15-13-21(20)16-25(28)26(29)23-12-14-27-24-11-7-6-10-22(23)24/h2-12,14,20-21,25-26,29H,1,13,15-18H2/q+1
InChIKey
RTHFVUKMXCJYPA-UHFFFAOYSA-N
Compound name
(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

353
Patents

385.228 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.23528 190.9
[M+Na]+ 408.21722 207.3
[M+NH4]+ 403.26182 203.9
[M+K]+ 424.19116 195.0
[M-H]- 384.22072 195.6
[M+Na-2H]- 406.20267 195.1
[M]+ 385.22745 195.3
[M]- 385.22855 195.3
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

patents stripe