CID 72149

Tofisoline

Structural Information

Molecular Formula
C22H26N2O4
SMILES
CCC1=C([N+](=C(C2=CC(=C(C=C21)OC)OC)C3=CC(=C(C=C3)OC)OC)[NH-])C
InChI
InChI=1S/C22H26N2O4/c1-7-15-13(2)24(23)22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,23H,7H2,1-6H3
InChIKey
IQLRWLFPGKTMDX-UHFFFAOYSA-N
Compound name
[1-(3,4-dimethoxyphenyl)-4-ethyl-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]azanide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

382.18927 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19655 196.1
[M+Na]+ 405.17849 204.7
[M-H]- 381.18199 201.9
[M+NH4]+ 400.22309 207.1
[M+K]+ 421.15243 195.4
[M+H-H2O]+ 365.18653 190.9
[M+HCOO]- 427.18747 216.2
[M+CH3COO]- 441.20312 219.1
[M+Na-2H]- 403.16394 199.3
[M]+ 382.18872 200.9
[M]- 382.18982 200.9
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

No patent data available for this compound.