CID 5492912

Brn 0623758

Structural Information

Molecular Formula
C18H23NO3
SMILES
CN1CC[C@]23[C@@H]4CCC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O
InChI
InChI=1S/C18H23NO3/c1-19-9-8-17-14-4-3-7-18(17,20)13(19)10-11-5-6-12(21-2)16(22-14)15(11)17/h5-6,13-14,20H,3-4,7-10H2,1-2H3/t13-,14+,17-,18-/m1/s1
InChIKey
RTSADQCTRAIWTC-LTCOOKNTSA-N
Compound name
(4R,4aS,7aS,12bS)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

301.1678 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.175076 168.9
[M+Na]+ 324.157018 175.4
[M-H]- 300.160524 171.8
[M+NH4]+ 319.201623 190.4
[M+K]+ 340.130958 171.7
[M+H-H2O]+ 284.165060 160.3
[M+HCOO]- 346.166001 177.3
[M+CH3COO]- 360.181651 178.6
[M+Na-2H]- 322.142466 173.9
[M]+ 301.16725142 168.0
[M]- 301.16834858 168.0
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

patents stripe