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]+ 324.21962 176.6
[M+Na]+ 346.20156 179.3
[M-H]- 322.20506 172.7
[M+NH4]+ 341.24616 193.9
[M+K]+ 362.17550 167.5
[M+H-H2O]+ 306.20960 169.0
[M+HCOO]- 368.21054 180.2
[M+CH3COO]- 382.22619 182.6
[M+Na-2H]- 344.18701 186.4
[M]+ 323.21179 174.1
[M]- 323.21289 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.