CID 30110

20320-91-6

Structural Information

Molecular Formula
C28H38N2O4
SMILES
CC1CC2=CC3=C(C=C2C[N+]1(C)CCCC[N+]4(CC5=CC6=C(C=C5CC4C)OCO6)C)OCO3
InChI
InChI=1S/C28H38N2O4/c1-19-9-21-11-25-27(33-17-31-25)13-23(21)15-29(19,3)7-5-6-8-30(4)16-24-14-28-26(32-18-34-28)12-22(24)10-20(30)2/h11-14,19-20H,5-10,15-18H2,1-4H3/q+2
InChIKey
WHSXMVIKIGNLAA-UHFFFAOYSA-N
Compound name
6-[4-(6,7-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6-yl)butyl]-6,7-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.28317 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.29045 213.9
[M+Na]+ 489.27239 219.5
[M-H]- 465.27589 222.4
[M+NH4]+ 484.31699 224.6
[M+K]+ 505.24633 206.5
[M+H-H2O]+ 449.28043 208.9
[M+HCOO]- 511.28137 217.6
[M+CH3COO]- 525.29702 225.0
[M+Na-2H]- 487.25784 216.7
[M]+ 466.28262 213.4
[M]- 466.28372 213.4
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.