6a-alpha-noraporphin-9-ol, 6-(2-piperidinoethyl)-1,2,10-trimethoxy-, monohydrochloride (C26H34N2O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C3[C@H](CC4=C2C(=C(C=C4)O)OC)N(CCC3=C1)CCN5CCCCC5)OC

InChI

InChI=1S/C26H34N2O4/c1-30-21-16-18-9-12-28(14-13-27-10-5-4-6-11-27)19-15-17-7-8-20(29)25(31-2)23(17)24(22(18)19)26(21)32-3/h7-8,16,19,29H,4-6,9-15H2,1-3H3/t19-/m0/s1

InChIKey

URUVUIRKFXFAHG-IBGZPJMESA-N

Compound name

(6aS)-1,2,11-trimethoxy-6-(2-piperidin-1-ylethyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol

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]+	439.259136	210.8
[M+Na]+	461.241078	214.3
[M-H]-	437.244584	213.1
[M+NH4]+	456.285683	219.4
[M+K]+	477.215018	208.9
[M+H-H2O]+	421.249120	198.4
[M+HCOO]-	483.250061	217.1
[M+CH3COO]-	497.265711	216.0
[M+Na-2H]-	459.226526	210.3
[M]+	438.25131142	210.1
[M]-	438.25240858	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.259136

210.8

[M+Na]+

461.241078

214.3

[M-H]-

437.244584

213.1

[M+NH4]+

456.285683

219.4

[M+K]+

477.215018

208.9

[M+H-H2O]+

421.249120

198.4

[M+HCOO]-

483.250061

217.1

[M+CH3COO]-

497.265711

216.0

[M+Na-2H]-

459.226526

210.3

[M]+

438.25131142

210.1

[M]-

438.25240858

210.1

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

6a-alpha-noraporphin-9-ol, 6-(2-piperidinoethyl)-1,2,10-trimethoxy-, monohydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe