PubChemLite - Thebaine (C19H21NO3)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC

InChI

InChI=1S/C19H21NO3/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/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1

InChIKey

FQXXSQDCDRQNQE-VMDGZTHMSA-N

Compound name

(4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-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]+	312.15941	172.1
[M+Na]+	334.14135	186.1
[M+NH4]+	329.18595	183.9
[M+K]+	350.11529	178.0
[M-H]-	310.14485	176.4
[M+Na-2H]-	332.12680	174.7
[M]+	311.15158	175.7
[M]-	311.15268	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

312.15941

172.1

[M+Na]+

334.14135

186.1

[M+NH4]+

329.18595

183.9

[M+K]+

350.11529

178.0

[M-H]-

310.14485

176.4

[M+Na-2H]-

332.12680

174.7

[M]+

311.15158

175.7

[M]-

311.15268

175.7

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

Thebaine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe