CID 5274587

Lotusine

Structural Information

Molecular Formula
C19H24NO3
SMILES
C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)O)C
InChI
InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-18(22)19(23-3)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
ZKTMLINFIQCERN-QGZVFWFLSA-O
Compound name
(1R)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

68
Patents

314.17563 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.182906 175.9
[M+Na]+ 337.164848 183.8
[M-H]- 313.168354 180.0
[M+NH4]+ 332.209453 191.2
[M+K]+ 353.138788 173.0
[M+H-H2O]+ 297.172890 170.7
[M+HCOO]- 359.173831 191.1
[M+CH3COO]- 373.189481 197.7
[M+Na-2H]- 335.150296 181.4
[M]+ 314.17508142 174.3
[M]- 314.17617858 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