PubChemLite - Schembl4445641 (C19H24NO3)

Structural Information

Molecular Formula

SMILES

C[N+]1(CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O)C

InChI

InChI=1S/C19H24NO3/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20/h4-7,12-14,18,21H,8-10H2,1-3H3/q+1/t12-,13+,14-,18-,19-/m0/s1

InChIKey

MLIBORQWQWVNCO-LEPYJNQMSA-N

Compound name

(4R,4aR,7S,7aR,12bS)-9-methoxy-3,3-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-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]+	315.18291	171.8
[M+Na]+	337.16485	179.2
[M-H]-	313.16835	175.4
[M+NH4]+	332.20945	192.9
[M+K]+	353.13879	169.6
[M+H-H2O]+	297.17289	165.9
[M+HCOO]-	359.17383	180.7
[M+CH3COO]-	373.18948	202.5
[M+Na-2H]-	335.15030	179.0
[M]+	314.17508	171.3
[M]-	314.17618	171.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.18291

171.8

[M+Na]+

337.16485

179.2

[M-H]-

313.16835

175.4

[M+NH4]+

332.20945

192.9

[M+K]+

353.13879

169.6

[M+H-H2O]+

297.17289

165.9

[M+HCOO]-

359.17383

180.7

[M+CH3COO]-

373.18948

202.5

[M+Na-2H]-

335.15030

179.0

[M]+

314.17508

171.3

[M]-

314.17618

171.3

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

Schembl4445641

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe