CID 44627

Quinine, n-amylchloride

Structural Information

Molecular Formula
C25H35N2O2
SMILES
CCCCC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C
InChI
InChI=1S/C25H35N2O2/c1-4-6-7-13-27-14-11-19(18(5-2)17-27)15-24(27)25(28)21-10-12-26-23-9-8-20(29-3)16-22(21)23/h5,8-10,12,16,18-19,24-25,28H,2,4,6-7,11,13-15,17H2,1,3H3/q+1/t18?,19?,24-,25+,27?/m1/s1
InChIKey
JCIKIZNYLMKPSL-TWUYKPDTSA-N
Compound name
(S)-[(2R)-5-ethenyl-1-pentyl-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

395.26987 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.27715 198.8
[M+Na]+ 418.25909 200.2
[M-H]- 394.26259 194.2
[M+NH4]+ 413.30369 213.2
[M+K]+ 434.23303 188.4
[M+H-H2O]+ 378.26713 190.5
[M+HCOO]- 440.26807 200.8
[M+CH3COO]- 454.28372 221.4
[M+Na-2H]- 416.24454 206.0
[M]+ 395.26932 199.1
[M]- 395.27042 199.1
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.