30811-09-7 (C21H27NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H27NO3/c1-4-23-16-8-6-13-12-15-14-7-9-17(24-5-2)20-21(14,10-11-22(15)3)18(13)19(16)25-20/h6-9,14-15,17,20H,4-5,10-12H2,1-3H3/t14-,15-,17-,20-,21-/m0/s1

InChIKey

GKHGIPSRKBPTHM-XTNBKJMLSA-N

Compound name

(4S,4aR,7S,7aR,12bS)-7,9-diethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-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]+	342.206376	181.9
[M+Na]+	364.188318	188.0
[M-H]-	340.191824	185.8
[M+NH4]+	359.232923	200.6
[M+K]+	380.162258	184.3
[M+H-H2O]+	324.196360	172.6
[M+HCOO]-	386.197301	192.0
[M+CH3COO]-	400.212951	191.2
[M+Na-2H]-	362.173766	184.8
[M]+	341.19855142	184.8
[M]-	341.19964858	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.206376

181.9

[M+Na]+

364.188318

188.0

[M-H]-

340.191824

185.8

[M+NH4]+

359.232923

200.6

[M+K]+

380.162258

184.3

[M+H-H2O]+

324.196360

172.6

[M+HCOO]-

386.197301

192.0

[M+CH3COO]-

400.212951

191.2

[M+Na-2H]-

362.173766

184.8

[M]+

341.19855142

184.8

[M]-

341.19964858

184.8

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

30811-09-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe