CID 44631

Quinine, ethochloride

Structural Information

Molecular Formula
C22H29N2O2
SMILES
CC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C
InChI
InChI=1S/C22H29N2O2/c1-4-15-14-24(5-2)11-9-16(15)12-21(24)22(25)18-8-10-23-20-7-6-17(26-3)13-19(18)20/h4,6-8,10,13,15-16,21-22,25H,1,5,9,11-12,14H2,2-3H3/q+1/t15?,16?,21-,22+,24?/m1/s1
InChIKey
JVRLGOCJPSCECH-OMVWINMXSA-N
Compound name
(S)-[(2R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.2229 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.23018 185.1
[M+Na]+ 376.21212 188.0
[M-H]- 352.21562 181.3
[M+NH4]+ 371.25672 201.4
[M+K]+ 392.18606 176.8
[M+H-H2O]+ 336.22016 177.5
[M+HCOO]- 398.22110 188.3
[M+CH3COO]- 412.23675 213.0
[M+Na-2H]- 374.19757 194.0
[M]+ 353.22235 184.7
[M]- 353.22345 184.7
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.