CID 21767

5584-82-7

Structural Information

Molecular Formula
C22H23N2O7
SMILES
COC1=C2C=[N+](CCC2=CC3=C1OCO3)N4CCC5=CC6=C(C(=C5C4O)OC)OCO6
InChI
InChI=1S/C22H23N2O7/c1-26-18-14-9-23(5-3-12(14)7-15-19(18)30-10-28-15)24-6-4-13-8-16-20(31-11-29-16)21(27-2)17(13)22(24)25/h7-9,22,25H,3-6,10-11H2,1-2H3/q+1
InChIKey
UOMFYMHHTALLMB-UHFFFAOYSA-N
Compound name
4-methoxy-6-(4-methoxy-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.1505 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.15778 196.4
[M+Na]+ 450.13972 203.6
[M-H]- 426.14322 205.6
[M+NH4]+ 445.18432 204.4
[M+K]+ 466.11366 198.8
[M+H-H2O]+ 410.14776 191.7
[M+HCOO]- 472.14870 203.4
[M+CH3COO]- 486.16435 205.0
[M+Na-2H]- 448.12517 199.4
[M]+ 427.14995 200.4
[M]- 427.15105 200.4
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.