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 316.0
[M+Na]+ 849.53292 310.2
[M-H]- 825.53642 335.1
[M+NH4]+ 844.57752 307.6
[M+K]+ 865.50686 294.6
[M+H-H2O]+ 809.54096 300.5
[M+HCOO]- 871.54190 321.8
[M+CH3COO]- 885.55755 295.0
[M+Na-2H]- 847.51837 310.7
[M]+ 826.54315 310.1
[M]- 826.54425 310.1
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.