PubChemLite - (-)-1-acetoxy-6-benzyl-2,12-dimethoxy-7-methyl-5,6,8,9-tetrahydro-7h-dibenz(d,f)azonine (C28H31NO4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=CC2=C1C3=C(CCN(C(C2)CC4=CC=CC=C4)C)C=CC(=C3)OC)OC

InChI

InChI=1S/C28H31NO4/c1-19(30)33-28-26(32-4)13-11-22-17-23(16-20-8-6-5-7-9-20)29(2)15-14-21-10-12-24(31-3)18-25(21)27(22)28/h5-13,18,23H,14-17H2,1-4H3

InChIKey

RJMYPURSBZLXKN-UHFFFAOYSA-N

Compound name

(9-benzyl-4,16-dimethoxy-10-methyl-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-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]+	446.23258	211.5
[M+Na]+	468.21452	206.5
[M-H]-	444.21802	208.6
[M+NH4]+	463.25912	208.7
[M+K]+	484.18846	207.0
[M+H-H2O]+	428.22256	199.8
[M+HCOO]-	490.22350	209.1
[M+CH3COO]-	504.23915	209.4
[M+Na-2H]-	466.19997	209.6
[M]+	445.22475	208.7
[M]-	445.22585	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.23258

211.5

[M+Na]+

468.21452

206.5

[M-H]-

444.21802

208.6

[M+NH4]+

463.25912

208.7

[M+K]+

484.18846

207.0

[M+H-H2O]+

428.22256

199.8

[M+HCOO]-

490.22350

209.1

[M+CH3COO]-

504.23915

209.4

[M+Na-2H]-

466.19997

209.6

[M]+

445.22475

208.7

[M]-

445.22585

208.7

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

(-)-1-acetoxy-6-benzyl-2,12-dimethoxy-7-methyl-5,6,8,9-tetrahydro-7h-dibenz(d,f)azonine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe