CID 44152997

Einecs 303-002-2

Structural Information

Molecular Formula
C60H69AsN6O6
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@H]3CC4CCN3CC4C=C)O[As](OC(C5CC6CCN5CC6C=C)C7=C8C=C(C=CC8=NC=C7)OC)OC(C9CC1CCN9CC1C=C)C1=C2C=C(C=CC2=NC=C1)OC
InChI
InChI=1S/C60H69AsN6O6/c1-7-37-34-65-25-19-40(37)28-55(65)58(46-16-22-62-52-13-10-43(68-4)31-49(46)52)71-61(72-59(56-29-41-20-26-66(56)35-38(41)8-2)47-17-23-63-53-14-11-44(69-5)32-50(47)53)73-60(57-30-42-21-27-67(57)36-39(42)9-3)48-18-24-64-54-15-12-45(70-6)33-51(48)54/h7-18,22-24,31-33,37-42,55-60H,1-3,19-21,25-30,34-36H2,4-6H3/t37?,38?,39?,40?,41?,42?,55-,56?,57?,58-,59?,60?,61?/m1/s1
InChIKey
RHJWUDDRYOYURK-QLUGMFLWSA-N
Compound name
[(R)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] bis[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] arsorite
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1044.4495 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1045.4568 298.8
[M+Na]+ 1067.4387 305.0
[M+NH4]+ 1062.4833 302.5
[M+K]+ 1083.4127 309.6
[M-H]- 1043.4422 301.6
[M+Na-2H]- 1065.4242 309.7
[M]+ 1044.4490 301.7
[M]- 1044.4500 301.7
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.