CID 3077977

Brn 5360723

Structural Information

Molecular Formula
C22H25NO6
SMILES
CN1C(=CC2=CC(=C(C=C2C1=O)OC)OC)C3=CC(=C(C=C3CCO)OC)OC
InChI
InChI=1S/C22H25NO6/c1-23-17(15-11-20(28-4)18(26-2)9-13(15)6-7-24)8-14-10-19(27-3)21(29-5)12-16(14)22(23)25/h8-12,24H,6-7H2,1-5H3
InChIKey
RLPARFCHPRIZTF-UHFFFAOYSA-N
Compound name
3-[2-(2-hydroxyethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-2-methylisoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.16818 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.17546 194.9
[M+Na]+ 422.15740 205.1
[M-H]- 398.16090 201.0
[M+NH4]+ 417.20200 205.8
[M+K]+ 438.13134 201.9
[M+H-H2O]+ 382.16544 185.1
[M+HCOO]- 444.16638 214.2
[M+CH3COO]- 458.18203 225.7
[M+Na-2H]- 420.14285 195.9
[M]+ 399.16763 205.0
[M]- 399.16873 205.0
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.