PubChemLite - Semorphone (C19H23NO5)

Structural Information

Molecular Formula

SMILES

COCCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O

InChI

InChI=1S/C19H23NO5/c1-24-9-8-20-7-6-18-15-11-2-3-12(21)16(15)25-17(18)13(22)4-5-19(18,23)14(20)10-11/h2-3,14,17,21,23H,4-10H2,1H3/t14-,17+,18+,19-/m1/s1

InChIKey

PBGIBLLOMGURPS-GRGSLBFTSA-N

Compound name

(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-(2-methoxyethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-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]+	346.16490	180.0
[M+Na]+	368.14684	190.0
[M+NH4]+	363.19144	190.9
[M+K]+	384.12078	182.3
[M-H]-	344.15034	181.6
[M+Na-2H]-	366.13229	180.2
[M]+	345.15707	182.0
[M]-	345.15817	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

346.16490

180.0

[M+Na]+

368.14684

190.0

[M+NH4]+

363.19144

190.9

[M+K]+

384.12078

182.3

[M-H]-

344.15034

181.6

[M+Na-2H]-

366.13229

180.2

[M]+

345.15707

182.0

[M]-

345.15817

182.0

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

Semorphone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe