CID 3063798

101611-66-9

Structural Information

Molecular Formula
C24H42N2O4
SMILES
COC(=O)C1C[N+]2(CCC1CC2)CCCCCC[N+]34CCC(CC3)C(C4)C(=O)OC
InChI
InChI=1S/C24H42N2O4/c1-29-23(27)21-17-25(13-7-19(21)8-14-25)11-5-3-4-6-12-26-15-9-20(10-16-26)22(18-26)24(28)30-2/h19-22H,3-18H2,1-2H3/q+2
InChIKey
KMUSJXJWIINCCL-UHFFFAOYSA-N
Compound name
methyl 1-[6-(3-methoxycarbonyl-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.31445 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.32173 193.9
[M+Na]+ 445.30367 187.4
[M-H]- 421.30717 181.8
[M+NH4]+ 440.34827 209.7
[M+K]+ 461.27761 173.9
[M+H-H2O]+ 405.31171 186.1
[M+HCOO]- 467.31265 184.0
[M+CH3COO]- 481.32830 222.9
[M+Na-2H]- 443.28912 203.9
[M]+ 422.31390 193.0
[M]- 422.31500 193.0
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.