85365-53-3 (C22H28N2O4)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(CN2CCC1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)OC(=O)C

InChI

InChI=1S/C22H28N2O4/c1-4-22(28-14(2)25)13-24-10-8-15(22)11-20(24)21(26)17-7-9-23-19-6-5-16(27-3)12-18(17)19/h5-7,9,12,15,20-21,26H,4,8,10-11,13H2,1-3H3/t15?,20-,21+,22+/m1/s1

InChIKey

OAUDKHPYEZVLMK-OEHXVTRGSA-N

Compound name

[(3R,6R)-3-ethyl-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl] acetate

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]+	385.212176	192.1
[M+Na]+	407.194118	194.6
[M-H]-	383.197624	187.8
[M+NH4]+	402.238723	206.9
[M+K]+	423.168058	191.1
[M+H-H2O]+	367.202160	182.1
[M+HCOO]-	429.203101	194.8
[M+CH3COO]-	443.218751	197.4
[M+Na-2H]-	405.179566	198.3
[M]+	384.20435142	195.5
[M]-	384.20544858	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.212176

192.1

[M+Na]+

407.194118

194.6

[M-H]-

383.197624

187.8

[M+NH4]+

402.238723

206.9

[M+K]+

423.168058

191.1

[M+H-H2O]+

367.202160

182.1

[M+HCOO]-

429.203101

194.8

[M+CH3COO]-

443.218751

197.4

[M+Na-2H]-

405.179566

198.3

[M]+

384.20435142

195.5

[M]-

384.20544858

195.5

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

85365-53-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe