PubChemLite - 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]+	311.17540	171.3
[M+Na]+	333.15734	174.5
[M-H]-	309.16084	166.3
[M+NH4]+	328.20194	186.8
[M+K]+	349.13128	168.7
[M+H-H2O]+	293.16538	162.7
[M+HCOO]-	355.16632	174.7
[M+CH3COO]-	369.18197	177.6
[M+Na-2H]-	331.14279	178.6
[M]+	310.16757	169.8
[M]-	310.16867	169.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.17540

171.3

[M+Na]+

333.15734

174.5

[M-H]-

309.16084

166.3

[M+NH4]+

328.20194

186.8

[M+K]+

349.13128

168.7

[M+H-H2O]+

293.16538

162.7

[M+HCOO]-

355.16632

174.7

[M+CH3COO]-

369.18197

177.6

[M+Na-2H]-

331.14279

178.6

[M]+

310.16757

169.8

[M]-

310.16867

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

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