Ivoqualine (C20H26N2O)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=CN=C2C=C1)CCC[C@@H]3CCNC[C@H]3C=C

InChI

InChI=1S/C20H26N2O/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-22-20-8-7-18(23-2)13-19(17)20/h3,7-8,10,12-13,15-16,21H,1,4-6,9,11,14H2,2H3/t15-,16-/m1/s1

InChIKey

XFXANHWIBFMEOY-HZPDHXFCSA-N

Compound name

4-[3-[(3S,4R)-3-ethenylpiperidin-4-yl]propyl]-6-methoxyquinoline

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]+	311.211776	178.3
[M+Na]+	333.193718	183.1
[M-H]-	309.197224	180.2
[M+NH4]+	328.238323	190.3
[M+K]+	349.167658	176.2
[M+H-H2O]+	293.201760	168.2
[M+HCOO]-	355.202701	192.1
[M+CH3COO]-	369.218351	206.1
[M+Na-2H]-	331.179166	180.5
[M]+	310.20395142	174.7
[M]-	310.20504858	174.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.211776

178.3

[M+Na]+

333.193718

183.1

[M-H]-

309.197224

180.2

[M+NH4]+

328.238323

190.3

[M+K]+

349.167658

176.2

[M+H-H2O]+

293.201760

168.2

[M+HCOO]-

355.202701

192.1

[M+CH3COO]-

369.218351

206.1

[M+Na-2H]-

331.179166

180.5

[M]+

310.20395142

174.7

[M]-

310.20504858

174.7

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

Ivoqualine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe