CID 487632

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

Structural Information

Molecular Formula
C22H26NO5
SMILES
C[N+]1=C(C2=CC(=C(C=C2C=C1)OC)OC)CC3=CC(=C(C=C3CO)OC)OC
InChI
InChI=1S/C22H26NO5/c1-23-7-6-14-9-19(25-2)22(28-5)12-17(14)18(23)8-15-10-20(26-3)21(27-4)11-16(15)13-24/h6-7,9-12,24H,8,13H2,1-5H3/q+1
InChIKey
ZGJUSGWYWFRKOD-UHFFFAOYSA-N
Compound name
[2-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-4,5-dimethoxyphenyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.1811 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.18838 197.0
[M+Na]+ 407.17032 206.0
[M-H]- 383.17382 203.0
[M+NH4]+ 402.21492 208.1
[M+K]+ 423.14426 196.8
[M+H-H2O]+ 367.17836 189.8
[M+HCOO]- 429.17930 215.6
[M+CH3COO]- 443.19495 215.6
[M+Na-2H]- 405.15577 200.8
[M]+ 384.18055 204.5
[M]- 384.18165 204.5
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.