Einecs 284-237-7 (C22H25NO5)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)CC)CCN3

InChI

InChI=1S/C22H25NO5/c1-3-17(24)26-15-7-5-12-11-14-13-6-8-16(27-18(25)4-2)21-22(13,9-10-23-14)19(12)20(15)28-21/h5-8,13-14,16,21,23H,3-4,9-11H2,1-2H3/t13-,14+,16-,21-,22-/m0/s1

InChIKey

MSDLXFLPPJZPQW-NEKAMENDSA-N

Compound name

[(4R,4aR,7S,7aR,12bS)-9-propanoyloxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] propanoate

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]+	384.180556	189.7
[M+Na]+	406.162498	193.5
[M-H]-	382.166004	191.8
[M+NH4]+	401.207103	205.2
[M+K]+	422.136438	190.5
[M+H-H2O]+	366.170540	181.2
[M+HCOO]-	428.171481	196.6
[M+CH3COO]-	442.187131	197.2
[M+Na-2H]-	404.147946	191.0
[M]+	383.17273142	191.2
[M]-	383.17382858	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.180556

189.7

[M+Na]+

406.162498

193.5

[M-H]-

382.166004

191.8

[M+NH4]+

401.207103

205.2

[M+K]+

422.136438

190.5

[M+H-H2O]+

366.170540

181.2

[M+HCOO]-

428.171481

196.6

[M+CH3COO]-

442.187131

197.2

[M+Na-2H]-

404.147946

191.0

[M]+

383.17273142

191.2

[M]-

383.17382858

191.2

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

Einecs 284-237-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe