CID 5745290

51006-03-2

Structural Information

Molecular Formula
C17H20N2O3
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=CC(=C(C(=C52)O[C@H]3[C@H](C=C4)O)O)N
InChI
InChI=1S/C17H20N2O3/c1-19-5-4-17-9-2-3-12(20)16(17)22-15-13(17)8(7-11(9)19)6-10(18)14(15)21/h2-3,6,9,11-12,16,20-21H,4-5,7,18H2,1H3/t9-,11+,12-,16-,17-/m0/s1
InChIKey
APKSZZOWWDADPK-GLWLLPOHSA-N
Compound name
(4R,4aR,7S,7aR,12bS)-10-amino-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

300.1474 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.15468 167.9
[M+Na]+ 323.13662 179.0
[M+NH4]+ 318.18122 178.5
[M+K]+ 339.11056 173.1
[M-H]- 299.14012 171.2
[M+Na-2H]- 321.12207 168.1
[M]+ 300.14685 170.5
[M]- 300.14795 170.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe