CID 52442

73771-80-9

Structural Information

Molecular Formula
C21H27N2O
SMILES
CC[N+]12CCC(C[C@@H]1[C@H](C3=CC=NC4=CC=CC=C34)O)C(C2)C=C
InChI
InChI=1S/C21H27N2O/c1-3-15-14-23(4-2)12-10-16(15)13-20(23)21(24)18-9-11-22-19-8-6-5-7-17(18)19/h3,5-9,11,15-16,20-21,24H,1,4,10,12-14H2,2H3/q+1/t15?,16?,20-,21+,23?/m1/s1
InChIKey
ZWDFEKOVELDREA-SYDKTFCWSA-N
Compound name
(S)-[(2R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.21234 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.219616 176.6
[M+Na]+ 346.201558 179.3
[M-H]- 322.205064 172.7
[M+NH4]+ 341.246163 193.9
[M+K]+ 362.175498 167.5
[M+H-H2O]+ 306.209600 169.0
[M+HCOO]- 368.210541 180.2
[M+CH3COO]- 382.226191 182.6
[M+Na-2H]- 344.187006 186.4
[M]+ 323.21179142 174.1
[M]- 323.21288858 174.1
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.