CID 71777248

Drotaveraldine

Structural Information

Molecular Formula
C24H29NO5
SMILES
CCOC1=C(C=C(C=C1)C(=O)C2=NCCC3=CC(=C(C=C32)OCC)OCC)OCC
InChI
InChI=1S/C24H29NO5/c1-5-27-19-10-9-17(14-20(19)28-6-2)24(26)23-18-15-22(30-8-4)21(29-7-3)13-16(18)11-12-25-23/h9-10,13-15H,5-8,11-12H2,1-4H3
InChIKey
GWEJBCQISYBHHZ-UHFFFAOYSA-N
Compound name
(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-(3,4-diethoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

411.20456 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.21184 200.9
[M+Na]+ 434.19378 214.7
[M+NH4]+ 429.23838 206.9
[M+K]+ 450.16772 206.9
[M-H]- 410.19728 204.2
[M+Na-2H]- 432.17923 206.2
[M]+ 411.20401 203.8
[M]- 411.20511 203.8
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