CID 44633

Quinine, hexylbromide

Structural Information

Molecular Formula
C26H37N2O2
SMILES
CCCCCC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C
InChI
InChI=1S/C26H37N2O2/c1-4-6-7-8-14-28-15-12-20(19(5-2)18-28)16-25(28)26(29)22-11-13-27-24-10-9-21(30-3)17-23(22)24/h5,9-11,13,17,19-20,25-26,29H,2,4,6-8,12,14-16,18H2,1,3H3/q+1/t19?,20?,25-,26+,28?/m1/s1
InChIKey
NYOWZNRVRYXDSP-BJXYWFLWSA-N
Compound name
(S)-[(2R)-5-ethenyl-1-hexyl-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

409.2855 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.29278 203.3
[M+Na]+ 432.27472 204.2
[M-H]- 408.27822 198.4
[M+NH4]+ 427.31932 217.1
[M+K]+ 448.24866 192.2
[M+H-H2O]+ 392.28276 194.8
[M+HCOO]- 454.28370 204.9
[M+CH3COO]- 468.29935 224.2
[M+Na-2H]- 430.26017 209.9
[M]+ 409.28495 203.8
[M]- 409.28605 203.8
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.