CID 163032

Petaline

Structural Information

Molecular Formula
C20H26NO3
SMILES
C[N+]1(CCC2=C([C@H]1CC3=CC=C(C=C3)OC)C(=C(C=C2)OC)O)C
InChI
InChI=1S/C20H25NO3/c1-21(2)12-11-15-7-10-18(24-4)20(22)19(15)17(21)13-14-5-8-16(23-3)9-6-14/h5-10,17H,11-13H2,1-4H3/p+1/t17-/m1/s1
InChIKey
BHQMCLZFWRUADA-QGZVFWFLSA-O
Compound name
(1R)-7-methoxy-1-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

155
Patents

328.19125 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.19853 177.8
[M+Na]+ 351.18047 194.7
[M+NH4]+ 346.22507 188.6
[M+K]+ 367.15441 185.0
[M-H]- 327.18397 184.0
[M+Na-2H]- 349.16592 186.8
[M]+ 328.19070 182.7
[M]- 328.19180 182.7
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