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	204.6
[M+Na]+	468.21452	206.6
[M+NH4]+	463.25912	205.4
[M+K]+	484.18846	203.6
[M-H]-	444.21802	205.2
[M+Na-2H]-	466.19997	203.4
[M]+	445.22475	205.2
[M]-	445.22585	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.23258

204.6

[M+Na]+

468.21452

206.6

[M+NH4]+

463.25912

205.4

[M+K]+

484.18846

203.6

[M-H]-

444.21802

205.2

[M+Na-2H]-

466.19997

203.4

[M]+

445.22475

205.2

[M]-

445.22585

205.2

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