PubChemLite - Cupreine (C19H22N2O2)

Structural Information

Molecular Formula

SMILES

C=CC1CN2CCC1CC2C(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

InChIKey

VJFMSYZSFUWQPZ-UHFFFAOYSA-N

Compound name

4-[(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]+	311.17540	171.1
[M+Na]+	333.15734	183.3
[M+NH4]+	328.20194	180.6
[M+K]+	349.13128	175.3
[M-H]-	309.16084	170.6
[M+Na-2H]-	331.14279	169.6
[M]+	310.16757	172.6
[M]-	310.16867	172.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.17540

171.1

[M+Na]+

333.15734

183.3

[M+NH4]+

328.20194

180.6

[M+K]+

349.13128

175.3

[M-H]-

309.16084

170.6

[M+Na-2H]-

331.14279

169.6

[M]+

310.16757

172.6

[M]-

310.16867

172.6

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