Cupreine (C19H22N2O2)

Structural Information

Molecular Formula

SMILES

C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)O)O

InChI

InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12-,13-,18-,19+/m0/s1

InChIKey

VJFMSYZSFUWQPZ-BIPCEHGGSA-N

Compound name

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

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]+	311.175396	171.3
[M+Na]+	333.157338	174.5
[M-H]-	309.160844	166.3
[M+NH4]+	328.201943	186.8
[M+K]+	349.131278	168.7
[M+H-H2O]+	293.165380	162.7
[M+HCOO]-	355.166321	174.7
[M+CH3COO]-	369.181971	177.6
[M+Na-2H]-	331.142786	178.6
[M]+	310.16757142	169.8
[M]-	310.16866858	169.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.175396

171.3

[M+Na]+

333.157338

174.5

[M-H]-

309.160844

166.3

[M+NH4]+

328.201943

186.8

[M+K]+

349.131278

168.7

[M+H-H2O]+

293.165380

162.7

[M+HCOO]-

355.166321

174.7

[M+CH3COO]-

369.181971

177.6

[M+Na-2H]-

331.142786

178.6

[M]+

310.16757142

169.8

[M]-

310.16866858

169.8

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

Cupreine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe