10,11-dihydroxydihydroquinine (C20H26N2O4)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4[C@H](CO)O)O

InChI

InChI=1S/C20H26N2O4/c1-26-13-2-3-17-15(9-13)14(4-6-21-17)20(25)18-8-12-5-7-22(18)10-16(12)19(24)11-23/h2-4,6,9,12,16,18-20,23-25H,5,7-8,10-11H2,1H3/t12-,16-,18-,19-,20+/m0/s1

InChIKey

RPKYUNIXMGUACR-SDVLLTEKSA-N

Compound name

(1R)-1-[(3R,4S,6S)-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethane-1,2-diol

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]+	359.196546	181.8
[M+Na]+	381.178488	182.9
[M-H]-	357.181994	175.1
[M+NH4]+	376.223093	194.4
[M+K]+	397.152428	179.2
[M+H-H2O]+	341.186530	173.5
[M+HCOO]-	403.187471	182.3
[M+CH3COO]-	417.203121	186.5
[M+Na-2H]-	379.163936	187.8
[M]+	358.18872142	182.0
[M]-	358.18981858	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.196546

181.8

[M+Na]+

381.178488

182.9

[M-H]-

357.181994

175.1

[M+NH4]+

376.223093

194.4

[M+K]+

397.152428

179.2

[M+H-H2O]+

341.186530

173.5

[M+HCOO]-

403.187471

182.3

[M+CH3COO]-

417.203121

186.5

[M+Na-2H]-

379.163936

187.8

[M]+

358.18872142

182.0

[M]-

358.18981858

182.0

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

10,11-dihydroxydihydroquinine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe