CID 121309

Sm 305

Structural Information

Molecular Formula
C44H48Cl2N2O4
SMILES
C[N+]1(C2CCC1CC(C2)OC(=O)C3=CC=C(C=C3)Cl)CC4=CC=C(C=C4)C5=CC=C(C=C5)C[N+]6(C7CCC6CC(C7)OC(=O)C8=CC=C(C=C8)Cl)C
InChI
InChI=1S/C44H48Cl2N2O4/c1-47(37-19-20-38(47)24-41(23-37)51-43(49)33-11-15-35(45)16-12-33)27-29-3-7-31(8-4-29)32-9-5-30(6-10-32)28-48(2)39-21-22-40(48)26-42(25-39)52-44(50)34-13-17-36(46)18-14-34/h3-18,37-42H,19-28H2,1-2H3/q+2
InChIKey
GMQNISAGROGGHY-UHFFFAOYSA-N
Compound name
[8-[[4-[4-[[3-(4-chlorobenzoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.29913 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.30641 272.5
[M+Na]+ 761.28835 290.3
[M+NH4]+ 756.33295 284.3
[M+K]+ 777.26229 278.9
[M-H]- 737.29185 284.4
[M+Na-2H]- 759.27380 280.5
[M]+ 738.29858 280.1
[M]- 738.29968 280.1
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.