PubChemLite - L-beta-narcotine n-oxide (C22H23NO8)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCC2=CC3=C(C(=C2[C@@H]1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3)[O-]

InChI

InChI=1S/C22H23NO8/c1-23(25)8-7-11-9-14-20(30-10-29-14)21(28-4)15(11)17(23)18-12-5-6-13(26-2)19(27-3)16(12)22(24)31-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18?,23?/m1/s1

InChIKey

HFGDOEGDRDVXPX-GBFLJEJBSA-N

Compound name

6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-6-oxido-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3H-2-benzofuran-1-one

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]+	430.14964	197.5
[M+Na]+	452.13158	205.5
[M-H]-	428.13508	206.7
[M+NH4]+	447.17618	209.5
[M+K]+	468.10552	200.7
[M+H-H2O]+	412.13962	195.8
[M+HCOO]-	474.14056	209.3
[M+CH3COO]-	488.15621	220.0
[M+Na-2H]-	450.11703	201.0
[M]+	429.14181	203.0
[M]-	429.14291	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.14964

197.5

[M+Na]+

452.13158

205.5

[M-H]-

428.13508

206.7

[M+NH4]+

447.17618

209.5

[M+K]+

468.10552

200.7

[M+H-H2O]+

412.13962

195.8

[M+HCOO]-

474.14056

209.3

[M+CH3COO]-

488.15621

220.0

[M+Na-2H]-

450.11703

201.0

[M]+

429.14181

203.0

[M]-

429.14291

203.0

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

L-beta-narcotine n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe