PubChemLite - Nicodicodine (C24H26N2O4)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)OC(=O)C6=CN=CC=C6

InChI

InChI=1S/C24H26N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-5,7,10,13,16-17,19,22H,6,8-9,11-12H2,1-2H3/t16-,17+,19-,22-,24-/m0/s1

InChIKey

GTGRMWCOZHEYRL-MJFIPZRTSA-N

Compound name

[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate

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]+	407.19655	195.7
[M+Na]+	429.17849	200.2
[M-H]-	405.18199	201.0
[M+NH4]+	424.22309	209.2
[M+K]+	445.15243	196.6
[M+H-H2O]+	389.18653	183.7
[M+HCOO]-	451.18747	202.5
[M+CH3COO]-	465.20312	202.9
[M+Na-2H]-	427.16394	196.8
[M]+	406.18872	196.1
[M]-	406.18982	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.19655

195.7

[M+Na]+

429.17849

200.2

[M-H]-

405.18199

201.0

[M+NH4]+

424.22309

209.2

[M+K]+

445.15243

196.6

[M+H-H2O]+

389.18653

183.7

[M+HCOO]-

451.18747

202.5

[M+CH3COO]-

465.20312

202.9

[M+Na-2H]-

427.16394

196.8

[M]+

406.18872

196.1

[M]-

406.18982

196.1

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

Nicodicodine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe