63868-45-1 (C19H25NO4)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OCOC)O[C@H]3[C@H](CC4)O

InChI

InChI=1S/C19H25NO4/c1-20-8-7-19-12-4-5-14(21)18(19)24-17-15(23-10-22-2)6-3-11(16(17)19)9-13(12)20/h3,6,12-14,18,21H,4-5,7-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1

InChIKey

FCYQIDFMSYIAEB-LEPYJNQMSA-N

Compound name

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

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]+	332.185616	176.3
[M+Na]+	354.167558	181.8
[M-H]-	330.171064	178.9
[M+NH4]+	349.212163	194.6
[M+K]+	370.141498	178.6
[M+H-H2O]+	314.175600	168.0
[M+HCOO]-	376.176541	184.4
[M+CH3COO]-	390.192191	185.2
[M+Na-2H]-	352.153006	179.5
[M]+	331.17779142	177.2
[M]-	331.17888858	177.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

332.185616

176.3

[M+Na]+

354.167558

181.8

[M-H]-

330.171064

178.9

[M+NH4]+

349.212163

194.6

[M+K]+

370.141498

178.6

[M+H-H2O]+

314.175600

168.0

[M+HCOO]-

376.176541

184.4

[M+CH3COO]-

390.192191

185.2

[M+Na-2H]-

352.153006

179.5

[M]+

331.17779142

177.2

[M]-

331.17888858

177.2

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

63868-45-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe