CID 13492

911-60-4

Structural Information

Molecular Formula
C24H31NO4
SMILES
CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OCC)OCC)OCC
InChI
InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,14-16H,5-8,11-13H2,1-4H3
InChIKey
NCVXEYAKRVJMTQ-UHFFFAOYSA-N
Compound name
1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

40
References

225
Patents

397.2253 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.23258 200.0
[M+Na]+ 420.21452 206.4
[M-H]- 396.21802 205.5
[M+NH4]+ 415.25912 211.0
[M+K]+ 436.18846 202.3
[M+H-H2O]+ 380.22256 189.3
[M+HCOO]- 442.22350 218.4
[M+CH3COO]- 456.23915 226.3
[M+Na-2H]- 418.19997 201.2
[M]+ 397.22475 207.7
[M]- 397.22585 207.7
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