CID 167718

Tembetarine

Structural Information

Molecular Formula
C20H26NO4
SMILES
C[N+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC)C
InChI
InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1/t16-/m0/s1
InChIKey
ABSDACFLIMOXJY-INIZCTEOSA-O
Compound name
(1S)-1-[(3-hydroxy-4-methoxyphenyl)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

3
References

23
Patents

344.1862 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.19348 183.3
[M+Na]+ 367.17542 191.4
[M-H]- 343.17892 187.6
[M+NH4]+ 362.22002 197.5
[M+K]+ 383.14936 181.2
[M+H-H2O]+ 327.18346 177.9
[M+HCOO]- 389.18440 198.2
[M+CH3COO]- 403.20005 204.0
[M+Na-2H]- 365.16087 187.9
[M]+ 344.18565 183.9
[M]- 344.18675 183.9
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