CID 118988654

6'-isovaleryloxycinchonine

Structural Information

Molecular Formula
C24H30N2O3
SMILES
CC(C)CC(=O)OC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O
InChI
InChI=1S/C24H30N2O3/c1-4-16-14-26-10-8-17(16)12-22(26)24(28)19-7-9-25-21-6-5-18(13-20(19)21)29-23(27)11-15(2)3/h4-7,9,13,15-17,22,24,28H,1,8,10-12,14H2,2-3H3/t16-,17-,22+,24-/m0/s1
InChIKey
HBFSEHSHZJQUEN-APWLEZBQSA-N
Compound name
[4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

394.22565 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.23293 193.0
[M+Na]+ 417.21487 203.5
[M+NH4]+ 412.25947 200.9
[M+K]+ 433.18881 196.3
[M-H]- 393.21837 191.7
[M+Na-2H]- 415.20032 189.8
[M]+ 394.22510 193.9
[M]- 394.22620 193.9
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

patents stripe