CID 585846

Cinchonanium, 9-hydroxy-1-(phenylmethyl)-, chloride, (8.alpha.,9r)-

Structural Information

Molecular Formula
C26H29N2O
SMILES
C=CC1CN2CCC1CC2C(C3=CC=[N+](C4=CC=CC=C34)CC5=CC=CC=C5)O
InChI
InChI=1S/C26H29N2O/c1-2-20-18-28-14-12-21(20)16-25(28)26(29)23-13-15-27(17-19-8-4-3-5-9-19)24-11-7-6-10-22(23)24/h2-11,13,15,20-21,25-26,29H,1,12,14,16-18H2/q+1
InChIKey
QANGUEGDIZBQNM-UHFFFAOYSA-N
Compound name
(1-benzylquinolin-1-ium-4-yl)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 191.6
[M+Na]+ 408.21722 192.4
[M-H]- 384.22072 190.3
[M+NH4]+ 403.26182 203.4
[M+K]+ 424.19116 179.8
[M+H-H2O]+ 368.22526 182.1
[M+HCOO]- 430.22620 194.7
[M+CH3COO]- 444.24185 196.0
[M+Na-2H]- 406.20267 199.6
[M]+ 385.22745 188.4
[M]- 385.22855 188.4
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.