CID 157129

Oblongine

Structural Information

Molecular Formula
C19H24NO3
SMILES
C[N+]1(CCC2=C(C1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O)C
InChI
InChI=1S/C19H23NO3/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13/h4-9,16H,10-12H2,1-3H3,(H-,21,22)/p+1
InChIKey
POJZOQWVMMYVBU-UHFFFAOYSA-O
Compound name
1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

314.17563 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.18291 173.5
[M+Na]+ 337.16485 190.1
[M+NH4]+ 332.20945 184.2
[M+K]+ 353.13879 181.0
[M-H]- 313.16835 179.2
[M+Na-2H]- 335.15030 182.2
[M]+ 314.17508 178.2
[M]- 314.17618 178.2
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