PubChemLite - 845-69-2 (C17H21NO3)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4)[C@@H](O2)[C@H](CC5)O)C=C1

InChI

InChI=1S/C17H21NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2,5,10-12,16,18-19H,3-4,6-8H2,1H3/t10-,11+,12-,16-,17-/m0/s1

InChIKey

IKGNKASQBMZRJL-KOFBORESSA-N

Compound name

(4R,4aR,7S,7aR,12bS)-9-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-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]+	288.15941	164.3
[M+Na]+	310.14135	169.7
[M-H]-	286.14485	165.7
[M+NH4]+	305.18595	183.6
[M+K]+	326.11529	165.4
[M+H-H2O]+	270.14939	156.5
[M+HCOO]-	332.15033	171.6
[M+CH3COO]-	346.16598	173.4
[M+Na-2H]-	308.12680	168.6
[M]+	287.15158	161.1
[M]-	287.15268	161.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

288.15941

164.3

[M+Na]+

310.14135

169.7

[M-H]-

286.14485

165.7

[M+NH4]+

305.18595

183.6

[M+K]+

326.11529

165.4

[M+H-H2O]+

270.14939

156.5

[M+HCOO]-

332.15033

171.6

[M+CH3COO]-

346.16598

173.4

[M+Na-2H]-

308.12680

168.6

[M]+

287.15158

161.1

[M]-

287.15268

161.1

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

845-69-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe