CID 5387848

Nsc628303

Structural Information

Molecular Formula
C23H27NO6
SMILES
CCOC(=O)N\1CCC2=CC(=C(C=C2/C1=C\C3=CC(=C(C=C3)OC)OC)OC)OC
InChI
InChI=1S/C23H27NO6/c1-6-30-23(25)24-10-9-16-13-21(28-4)22(29-5)14-17(16)18(24)11-15-7-8-19(26-2)20(12-15)27-3/h7-8,11-14H,6,9-10H2,1-5H3/b18-11+
InChIKey
HQORGKLZZSXVIA-WOJGMQOQSA-N
Compound name
ethyl (1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.18384 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.19112 199.3
[M+Na]+ 436.17306 206.0
[M-H]- 412.17656 205.2
[M+NH4]+ 431.21766 209.6
[M+K]+ 452.14700 203.4
[M+H-H2O]+ 396.18110 189.2
[M+HCOO]- 458.18204 216.3
[M+CH3COO]- 472.19769 227.1
[M+Na-2H]- 434.15851 198.7
[M]+ 413.18329 206.3
[M]- 413.18439 206.3
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.