CID 209706

20226-11-3

Structural Information

Molecular Formula
C20H17NO4
SMILES
CC1=CC2=CC3=C(C=C2C(=N1)CCC4=CC5=C(C=C4)OCO5)OCO3
InChI
InChI=1S/C20H17NO4/c1-12-6-14-8-19-20(25-11-24-19)9-15(14)16(21-12)4-2-13-3-5-17-18(7-13)23-10-22-17/h3,5-9H,2,4,10-11H2,1H3
InChIKey
BMDCQPXVYLJDJJ-UHFFFAOYSA-N
Compound name
5-[2-(1,3-benzodioxol-5-yl)ethyl]-7-methyl-[1,3]dioxolo[4,5-g]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.11575 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.12303 175.4
[M+Na]+ 358.10497 191.1
[M+NH4]+ 353.14957 184.6
[M+K]+ 374.07891 188.0
[M-H]- 334.10847 185.3
[M+Na-2H]- 356.09042 178.5
[M]+ 335.11520 180.8
[M]- 335.11630 180.8
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.