PubChemLite - Hydroquinine 9-phenanthryl ether (C34H34N2O2)

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=CC6=CC=CC=C6C7=CC=CC=C75

InChI

InChI=1S/C34H34N2O2/c1-3-22-21-36-17-15-23(22)18-32(36)34(29-14-16-35-31-13-12-25(37-2)20-30(29)31)38-33-19-24-8-4-5-9-26(24)27-10-6-7-11-28(27)33/h4-14,16,19-20,22-23,32,34H,3,15,17-18,21H2,1-2H3/t22-,23-,32-,34+/m0/s1

InChIKey

TWOVHUYOMTVDRB-BDCWUMDOSA-N

Compound name

4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]-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]+	503.26930	213.3
[M+Na]+	525.25124	213.9
[M-H]-	501.25474	214.0
[M+NH4]+	520.29584	221.8
[M+K]+	541.22518	206.6
[M+H-H2O]+	485.25928	196.6
[M+HCOO]-	547.26022	214.7
[M+CH3COO]-	561.27587	216.0
[M+Na-2H]-	523.23669	219.3
[M]+	502.26147	214.5
[M]-	502.26257	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.26930

213.3

[M+Na]+

525.25124

213.9

[M-H]-

501.25474

214.0

[M+NH4]+

520.29584

221.8

[M+K]+

541.22518

206.6

[M+H-H2O]+

485.25928

196.6

[M+HCOO]-

547.26022

214.7

[M+CH3COO]-

561.27587

216.0

[M+Na-2H]-

523.23669

219.3

[M]+

502.26147

214.5

[M]-

502.26257

214.5

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

Hydroquinine 9-phenanthryl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe