CID 48231

66902-34-9

Structural Information

Molecular Formula
C21H25NO3
SMILES
CN1CC2=C(C3=C(C=C2CC1CCCC4=CC=CC=C4)OCO3)OC
InChI
InChI=1S/C21H25NO3/c1-22-13-18-16(12-19-21(20(18)23-2)25-14-24-19)11-17(22)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,12,17H,6,9-11,13-14H2,1-2H3
InChIKey
WYIJNVJOYIDWEH-UHFFFAOYSA-N
Compound name
4-methoxy-6-methyl-7-(3-phenylpropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.18344 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.19072 182.6
[M+Na]+ 362.17266 189.4
[M-H]- 338.17616 190.2
[M+NH4]+ 357.21726 195.9
[M+K]+ 378.14660 186.7
[M+H-H2O]+ 322.18070 173.9
[M+HCOO]- 384.18164 197.7
[M+CH3COO]- 398.19729 192.9
[M+Na-2H]- 360.15811 185.0
[M]+ 339.18289 185.3
[M]- 339.18399 185.3
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.