Einecs 266-432-9 (C19H23NO4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C

InChI

InChI=1S/C19H23NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3,5,12-13,15,18,22H,4,6-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1

InChIKey

QSMMSROGHQAUSB-SSTWWWIQSA-N

Compound name

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

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]+	330.169996	175.8
[M+Na]+	352.151938	181.3
[M-H]-	328.155444	178.5
[M+NH4]+	347.196543	194.1
[M+K]+	368.125878	178.2
[M+H-H2O]+	312.159980	167.9
[M+HCOO]-	374.160921	183.0
[M+CH3COO]-	388.176571	184.7
[M+Na-2H]-	350.137386	177.9
[M]+	329.16217142	175.3
[M]-	329.16326858	175.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.169996

175.8

[M+Na]+

352.151938

181.3

[M-H]-

328.155444

178.5

[M+NH4]+

347.196543

194.1

[M+K]+

368.125878

178.2

[M+H-H2O]+

312.159980

167.9

[M+HCOO]-

374.160921

183.0

[M+CH3COO]-

388.176571

184.7

[M+Na-2H]-

350.137386

177.9

[M]+

329.16217142

175.3

[M]-

329.16326858

175.3

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

Einecs 266-432-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe