PubChemLite - Codeigene (C18H21NO4)

Structural Information

Molecular Formula

SMILES

C[N+]1(CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O)[O-]

InChI

InChI=1S/C18H21NO4/c1-19(21)8-7-18-11-4-5-13(20)17(18)23-16-14(22-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-,19?/m0/s1

InChIKey

BDLSDHWCOJPHIE-YMVRPXFZSA-N

Compound name

(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-3-oxido-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-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]+	316.15434	169.2
[M+Na]+	338.13628	175.7
[M-H]-	314.13978	171.3
[M+NH4]+	333.18088	189.2
[M+K]+	354.11022	167.1
[M+H-H2O]+	298.14432	165.5
[M+HCOO]-	360.14526	177.9
[M+CH3COO]-	374.16091	198.6
[M+Na-2H]-	336.12173	176.8
[M]+	315.14651	167.4
[M]-	315.14761	167.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.15434

169.2

[M+Na]+

338.13628

175.7

[M-H]-

314.13978

171.3

[M+NH4]+

333.18088

189.2

[M+K]+

354.11022

167.1

[M+H-H2O]+

298.14432

165.5

[M+HCOO]-

360.14526

177.9

[M+CH3COO]-

374.16091

198.6

[M+Na-2H]-

336.12173

176.8

[M]+

315.14651

167.4

[M]-

315.14761

167.4

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

Codeigene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe