PubChemLite - 6'-isovaleryloxycinchonine (C24H30N2O3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	395.23293	195.7
[M+Na]+	417.21487	196.1
[M-H]-	393.21837	190.8
[M+NH4]+	412.25947	207.9
[M+K]+	433.18881	191.5
[M+H-H2O]+	377.22291	186.3
[M+HCOO]-	439.22385	196.8
[M+CH3COO]-	453.23950	199.9
[M+Na-2H]-	415.20032	198.7
[M]+	394.22510	196.6
[M]-	394.22620	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.23293

195.7

[M+Na]+

417.21487

196.1

[M-H]-

393.21837

190.8

[M+NH4]+

412.25947

207.9

[M+K]+

433.18881

191.5

[M+H-H2O]+

377.22291

186.3

[M+HCOO]-

439.22385

196.8

[M+CH3COO]-

453.23950

199.9

[M+Na-2H]-

415.20032

198.7

[M]+

394.22510

196.6

[M]-

394.22620

196.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

6'-isovaleryloxycinchonine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe