CID 30073

20232-95-5

Structural Information

Molecular Formula
C46H54N2O8
SMILES
C[N+]1(CCC2=CC3=C(C=C2C1C4=CC5=C(C=C4)OCO5)OCO3)CCCCCCCCCC[N+]6(CCC7=CC8=C(C=C7C6C9=CC1=C(C=C9)OCO1)OCO8)C
InChI
InChI=1S/C46H54N2O8/c1-47(19-15-31-21-41-43(55-29-53-41)25-35(31)45(47)33-11-13-37-39(23-33)51-27-49-37)17-9-7-5-3-4-6-8-10-18-48(2)20-16-32-22-42-44(56-30-54-42)26-36(32)46(48)34-12-14-38-40(24-34)52-28-50-38/h11-14,21-26,45-46H,3-10,15-20,27-30H2,1-2H3/q+2
InChIKey
LMQLIVWNBNDVPP-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-yl)-6-[10-[5-(1,3-benzodioxol-5-yl)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6-yl]decyl]-6-methyl-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

762.388 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.39528 254.6
[M+Na]+ 785.37722 255.2
[M-H]- 761.38072 270.0
[M+NH4]+ 780.42182 252.2
[M+K]+ 801.35116 248.0
[M+H-H2O]+ 745.38526 252.2
[M+HCOO]- 807.38620 249.8
[M+CH3COO]- 821.40185 256.0
[M+Na-2H]- 783.36267 245.7
[M]+ 762.38745 257.7
[M]- 762.38855 257.7
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.