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 284.4
[M+Na]+ 761.28835 283.4
[M-H]- 737.29185 294.3
[M+NH4]+ 756.33295 287.1
[M+K]+ 777.26229 265.1
[M+H-H2O]+ 721.29639 272.4
[M+HCOO]- 783.29733 277.2
[M+CH3COO]- 797.31298 264.6
[M+Na-2H]- 759.27380 275.5
[M]+ 738.29858 281.6
[M]- 738.29968 281.6
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.