Dtxsid90961919 (C19H25NO3)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(CC4)OC

InChI

InChI=1S/C19H25NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4,6,12-13,15,18H,5,7-10H2,1-3H3/t12-,13+,15?,18-,19-/m0/s1

InChIKey

RVJQWONQPCTLDL-SEYRRXLCSA-N

Compound name

(4R,4aR,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

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]+	316.190716	173.6
[M+Na]+	338.172658	179.6
[M-H]-	314.176164	177.6
[M+NH4]+	333.217263	193.3
[M+K]+	354.146598	176.5
[M+H-H2O]+	298.180700	164.8
[M+HCOO]-	360.181641	183.0
[M+CH3COO]-	374.197291	183.3
[M+Na-2H]-	336.158106	176.6
[M]+	315.18289142	174.5
[M]-	315.18398858	174.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.190716

173.6

[M+Na]+

338.172658

179.6

[M-H]-

314.176164

177.6

[M+NH4]+

333.217263

193.3

[M+K]+

354.146598

176.5

[M+H-H2O]+

298.180700

164.8

[M+HCOO]-

360.181641

183.0

[M+CH3COO]-

374.197291

183.3

[M+Na-2H]-

336.158106

176.6

[M]+

315.18289142

174.5

[M]-

315.18398858

174.5

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

Dtxsid90961919

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe