Hydroxydesmethylquinine (C19H22N2O3)

Structural Information

Molecular Formula

SMILES

C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC(=O)NC4=C3C=C(C=C4)O)O

InChI

InChI=1S/C19H22N2O3/c1-2-11-10-21-6-5-12(11)7-17(21)19(24)15-9-18(23)20-16-4-3-13(22)8-14(15)16/h2-4,8-9,11-12,17,19,22,24H,1,5-7,10H2,(H,20,23)/t11-,12-,17-,19+/m0/s1

InChIKey

XBGVSCOXCKMAMX-MBDDYFIWSA-N

Compound name

4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-hydroxy-1H-quinolin-2-one

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]+	327.170336	174.6
[M+Na]+	349.152278	178.4
[M-H]-	325.155784	168.6
[M+NH4]+	344.196883	189.0
[M+K]+	365.126218	172.2
[M+H-H2O]+	309.160320	166.7
[M+HCOO]-	371.161261	176.8
[M+CH3COO]-	385.176911	180.5
[M+Na-2H]-	347.137726	181.2
[M]+	326.16251142	172.8
[M]-	326.16360858	172.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.170336

174.6

[M+Na]+

349.152278

178.4

[M-H]-

325.155784

168.6

[M+NH4]+

344.196883

189.0

[M+K]+

365.126218

172.2

[M+H-H2O]+

309.160320

166.7

[M+HCOO]-

371.161261

176.8

[M+CH3COO]-

385.176911

180.5

[M+Na-2H]-

347.137726

181.2

[M]+

326.16251142

172.8

[M]-

326.16360858

172.8

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

Hydroxydesmethylquinine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe