CID 3048347

2,6-methano-3-benzazocin-11-beta-ol, 1,2,3,4,5,6-hexahydro-6-ethyl-8-methoxy-3-methyl-, acetate (ester), hydrochloride

Structural Information

Molecular Formula
C18H25NO3
SMILES
CC[C@@]12CCN([C@H]([C@H]1OC(=O)C)CC3=C2C=C(C=C3)OC)C
InChI
InChI=1S/C18H25NO3/c1-5-18-8-9-19(3)16(17(18)22-12(2)20)10-13-6-7-14(21-4)11-15(13)18/h6-7,11,16-17H,5,8-10H2,1-4H3/t16-,17+,18-/m0/s1
InChIKey
IRUBHDBUVHJCQE-KSZLIROESA-N
Compound name
[(1S,9S,13S)-1-ethyl-4-methoxy-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.18344 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.19072 172.8
[M+Na]+ 326.17266 179.6
[M-H]- 302.17616 174.5
[M+NH4]+ 321.21726 191.4
[M+K]+ 342.14660 176.5
[M+H-H2O]+ 286.18070 165.3
[M+HCOO]- 348.18164 186.0
[M+CH3COO]- 362.19729 208.5
[M+Na-2H]- 324.15811 176.6
[M]+ 303.18289 174.6
[M]- 303.18399 174.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.