PubChemLite - 135096-78-5 (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	224.4
[M+Na]+	525.25124	242.2
[M+NH4]+	520.29584	235.5
[M+K]+	541.22518	229.1
[M-H]-	501.25474	230.1
[M+Na-2H]-	523.23669	226.5
[M]+	502.26147	229.1
[M]-	502.26257	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.26930

224.4

[M+Na]+

525.25124

242.2

[M+NH4]+

520.29584

235.5

[M+K]+

541.22518

229.1

[M-H]-

501.25474

230.1

[M+Na-2H]-

523.23669

226.5

[M]+

502.26147

229.1

[M]-

502.26257

229.1

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

135096-78-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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