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 175.9
[M+Na]+ 337.16485 183.8
[M-H]- 313.16835 180.0
[M+NH4]+ 332.20945 191.2
[M+K]+ 353.13879 173.0
[M+H-H2O]+ 297.17289 170.7
[M+HCOO]- 359.17383 191.1
[M+CH3COO]- 373.18948 197.7
[M+Na-2H]- 335.15030 181.4
[M]+ 314.17508 174.3
[M]- 314.17618 174.3
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