CID 70700858

176298-44-5

Structural Information

Molecular Formula
C54H52N4O4
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H](C3CC4CCN3CC4C=C)C5=C6C(=C(C=C5)[C@@H](C7CC8CCN7CC8C=C)C9=C1C=C(C=CC1=NC=C9)OC)C(=O)C1=CC=CC=C1C6=O
InChI
InChI=1S/C54H52N4O4/c1-5-31-29-57-23-19-33(31)25-47(57)49(37-17-21-55-45-15-11-35(61-3)27-43(37)45)41-13-14-42(52-51(41)53(59)39-9-7-8-10-40(39)54(52)60)50(48-26-34-20-24-58(48)30-32(34)6-2)38-18-22-56-46-16-12-36(62-4)28-44(38)46/h5-18,21-22,27-28,31-34,47-50H,1-2,19-20,23-26,29-30H2,3-4H3/t31?,32?,33?,34?,47?,48?,49-,50-/m0/s1
InChIKey
QUIOWIWSMQWLNP-XJVYWJENSA-N
Compound name
1,4-bis[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

49
Patents

820.39886 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.40614 231.5
[M+Na]+ 843.38808 218.5
[M-H]- 819.39158 225.3
[M+NH4]+ 838.43268 225.1
[M+K]+ 859.36202 213.6
[M+H-H2O]+ 803.39612 204.4
[M+HCOO]- 865.39706 211.7
[M+CH3COO]- 879.41271 223.0
[M+Na-2H]- 841.37353 230.1
[M]+ 820.39831 225.3
[M]- 820.39941 225.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe