CID 363084

(6,7-dimethoxy-1-isoquinolinyl)(2,3,4-trimethoxyphenyl)methyl benzoate

Structural Information

Molecular Formula
C28H27NO7
SMILES
COC1=C(C(=C(C=C1)C(C2=NC=CC3=CC(=C(C=C32)OC)OC)OC(=O)C4=CC=CC=C4)OC)OC
InChI
InChI=1S/C28H27NO7/c1-31-21-12-11-19(26(34-4)27(21)35-5)25(36-28(30)17-9-7-6-8-10-17)24-20-16-23(33-3)22(32-2)15-18(20)13-14-29-24/h6-16,25H,1-5H3
InChIKey
XEEHTFAGYISFAM-UHFFFAOYSA-N
Compound name
[(6,7-dimethoxyisoquinolin-1-yl)-(2,3,4-trimethoxyphenyl)methyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.17874 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.18602 219.0
[M+Na]+ 512.16796 225.1
[M-H]- 488.17146 228.2
[M+NH4]+ 507.21256 224.9
[M+K]+ 528.14190 223.2
[M+H-H2O]+ 472.17600 206.2
[M+HCOO]- 534.17694 236.8
[M+CH3COO]- 548.19259 241.9
[M+Na-2H]- 510.15341 218.9
[M]+ 489.17819 228.8
[M]- 489.17929 228.8
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.