CID 487633

Isoquinolinium, 1-[(2-acetyl-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-2,3-dimethyl-

Structural Information

Molecular Formula
C24H28NO5
SMILES
CC1=CC2=CC(=C(C=C2C(=[N+]1C)CC3=CC(=C(C=C3C(=O)C)OC)OC)OC)OC
InChI
InChI=1S/C24H28NO5/c1-14-8-16-10-21(27-4)24(30-7)13-19(16)20(25(14)3)9-17-11-22(28-5)23(29-6)12-18(17)15(2)26/h8,10-13H,9H2,1-7H3/q+1
InChIKey
VBVYPTJZRDRDJX-UHFFFAOYSA-N
Compound name
1-[2-[(6,7-dimethoxy-2,3-dimethylisoquinolin-2-ium-1-yl)methyl]-4,5-dimethoxyphenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.19675 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.20403 203.7
[M+Na]+ 433.18597 213.0
[M-H]- 409.18947 211.1
[M+NH4]+ 428.23057 214.5
[M+K]+ 449.15991 204.4
[M+H-H2O]+ 393.19401 196.3
[M+HCOO]- 455.19495 222.2
[M+CH3COO]- 469.21060 225.1
[M+Na-2H]- 431.17142 205.2
[M]+ 410.19620 212.7
[M]- 410.19730 212.7
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

No patent data available for this compound.