CID 44629850

2010983-27-2

Structural Information

Molecular Formula
C58H70N2O2
SMILES
CC1=CC=C(C=C1)C[N+](C)(C[C@@H]2[C@H](OC3(O2)C(CCCC3CC4=CC=CC=C4)CC5=CC=CC=C5)C[N+](C)(CC6=CC=C(C=C6)C)CC7=CC=C(C=C7)C)CC8=CC=C(C=C8)C
InChI
InChI=1S/C58H70N2O2/c1-44-20-28-50(29-21-44)38-59(5,39-51-30-22-45(2)23-31-51)42-56-57(43-60(6,40-52-32-24-46(3)25-33-52)41-53-34-26-47(4)27-35-53)62-58(61-56)54(36-48-14-9-7-10-15-48)18-13-19-55(58)37-49-16-11-8-12-17-49/h7-12,14-17,20-35,54-57H,13,18-19,36-43H2,1-6H3/q+2/t54?,55?,56-,57-/m1/s1
InChIKey
MLVDYLQAKGAVTP-CUHZCXHMSA-N
Compound name
[(2R,3R)-6,10-dibenzyl-3-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,4-dioxaspiro[4.5]decan-2-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

826.5437 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.55098 313.2
[M+Na]+ 849.53292 332.7
[M+NH4]+ 844.57752 322.9
[M+K]+ 865.50686 318.7
[M-H]- 825.53642 335.0
[M+Na-2H]- 847.51837 327.6
[M]+ 826.54315 323.7
[M]- 826.54425 323.7
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.