PubChemLite - Hydroquinine 4-methyl-2-quinolyl ether (C30H33N3O2)

Structural Information

Molecular Formula

SMILES

CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=NC6=CC=CC=C6C(=C5)C

InChI

InChI=1S/C30H33N3O2/c1-4-20-18-33-14-12-21(20)16-28(33)30(24-11-13-31-26-10-9-22(34-3)17-25(24)26)35-29-15-19(2)23-7-5-6-8-27(23)32-29/h5-11,13,15,17,20-21,28,30H,4,12,14,16,18H2,1-3H3/t20-,21-,28-,30+/m0/s1

InChIKey

XNLQXNDAUCSSKU-SZGTYURGSA-N

Compound name

2-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-methylquinoline

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]+	468.26454	211.1
[M+Na]+	490.24648	213.3
[M-H]-	466.24998	210.4
[M+NH4]+	485.29108	219.7
[M+K]+	506.22042	206.5
[M+H-H2O]+	450.25452	195.8
[M+HCOO]-	512.25546	213.4
[M+CH3COO]-	526.27111	214.6
[M+Na-2H]-	488.23193	217.0
[M]+	467.25671	214.0
[M]-	467.25781	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.26454

211.1

[M+Na]+

490.24648

213.3

[M-H]-

466.24998

210.4

[M+NH4]+

485.29108

219.7

[M+K]+

506.22042

206.5

[M+H-H2O]+

450.25452

195.8

[M+HCOO]-

512.25546

213.4

[M+CH3COO]-

526.27111

214.6

[M+Na-2H]-

488.23193

217.0

[M]+

467.25671

214.0

[M]-

467.25781

214.0

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

Hydroquinine 4-methyl-2-quinolyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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