CID 53266

75413-87-5

Structural Information

Molecular Formula
C19H24NO3
SMILES
C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC)C
InChI
InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1
InChIKey
CLWOXNLVWMXBRD-QGZVFWFLSA-O
Compound name
(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

129
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