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]+ 383.196546 196.1
[M+Na]+ 405.178488 204.7
[M-H]- 381.181994 201.9
[M+NH4]+ 400.223093 207.1
[M+K]+ 421.152428 195.4
[M+H-H2O]+ 365.186530 190.9
[M+HCOO]- 427.187471 216.2
[M+CH3COO]- 441.203121 219.1
[M+Na-2H]- 403.163936 199.3
[M]+ 382.18872142 200.9
[M]- 382.18981858 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

patents stripe