CID 72351

Pseudocoralyne

Structural Information

Molecular Formula
C22H23NO5
SMILES
CC(=O)C1=CC(=C(C=C1CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC)OC
InChI
InChI=1S/C22H23NO5/c1-13(24)16-11-21(27-4)20(26-3)10-15(16)8-18-17-12-22(28-5)19(25-2)9-14(17)6-7-23-18/h6-7,9-12H,8H2,1-5H3
InChIKey
SOHXPAIDAXNJNZ-UHFFFAOYSA-N
Compound name
1-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

381.15762 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.16490 191.2
[M+Na]+ 404.14684 200.1
[M-H]- 380.15034 198.0
[M+NH4]+ 399.19144 203.0
[M+K]+ 420.12078 197.2
[M+H-H2O]+ 364.15488 181.2
[M+HCOO]- 426.15582 211.0
[M+CH3COO]- 440.17147 223.8
[M+Na-2H]- 402.13229 192.8
[M]+ 381.15707 200.2
[M]- 381.15817 200.2
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

patents stripe