CID 169544920

(1s,2s,4s,5r)-1-(acridin-9-ylmethyl)-2-((r)-hydroxy(6-methoxyquinolin-4-yl)methyl)-5-vinylquinuclidin-1-ium (bromide)

Structural Information

Molecular Formula
C34H34N3O2
SMILES
COC1=CC2=C(C=CN=C2C=C1)C([C@H]3C[C@H]4CC[N@+]3(CC4C=C)CC5=C6C=CC=CC6=NC7=CC=CC=C75)O
InChI
InChI=1S/C34H34N3O2/c1-3-22-20-37(21-29-25-8-4-6-10-31(25)36-32-11-7-5-9-26(29)32)17-15-23(22)18-33(37)34(38)27-14-16-35-30-13-12-24(39-2)19-28(27)30/h3-14,16,19,22-23,33-34,38H,1,15,17-18,20-21H2,2H3/q+1/t22?,23-,33-,34?,37+/m1/s1
InChIKey
KYDCUUUVEXDDEQ-HJONNYHJSA-N
Compound name
[(1S,2R,4R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.2651 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.27238 218.1
[M+Na]+ 539.25432 219.2
[M-H]- 515.25782 216.9
[M+NH4]+ 534.29892 225.8
[M+K]+ 555.22826 205.3
[M+H-H2O]+ 499.26236 202.1
[M+HCOO]- 561.26330 216.6
[M+CH3COO]- 575.27895 219.6
[M+Na-2H]- 537.23977 226.7
[M]+ 516.26455 216.8
[M]- 516.26565 216.8
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.