CID 44635

Quinine, isoamylbromide

Structural Information

Molecular Formula
C25H35N2O2
SMILES
CC(C)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/C25H35N2O2/c1-5-18-16-27(12-9-17(2)3)13-10-19(18)14-24(27)25(28)21-8-11-26-23-7-6-20(29-4)15-22(21)23/h5-8,11,15,17-19,24-25,28H,1,9-10,12-14,16H2,2-4H3/q+1/t18?,19?,24-,25+,27?/m1/s1
InChIKey
RSMUQGYUMZHRNE-TWUYKPDTSA-N
Compound name
(S)-[(2R)-5-ethenyl-1-(3-methylbutyl)-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

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.27715 198.9
[M+Na]+ 418.25909 199.9
[M-H]- 394.26259 194.3
[M+NH4]+ 413.30369 213.1
[M+K]+ 434.23303 188.6
[M+H-H2O]+ 378.26713 191.0
[M+HCOO]- 440.26807 199.8
[M+CH3COO]- 454.28372 222.2
[M+Na-2H]- 416.24454 205.0
[M]+ 395.26932 198.6
[M]- 395.27042 198.6
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.