CID 113798

Of-1657

Structural Information

Molecular Formula
C30H42N2O
SMILES
C1C[N+]2(CCC1C(C2)CC3=CC=CC=C3)COC[N+]45CCC(CC4)C(C5)CC6=CC=CC=C6
InChI
InChI=1S/C30H42N2O/c1-3-7-25(8-4-1)19-29-21-31(15-11-27(29)12-16-31)23-33-24-32-17-13-28(14-18-32)30(22-32)20-26-9-5-2-6-10-26/h1-10,27-30H,11-24H2/q+2
InChIKey
PXBCVLQSEYUAAX-UHFFFAOYSA-N
Compound name
3-benzyl-1-[(3-benzyl-1-azoniabicyclo[2.2.2]octan-1-yl)methoxymethyl]-1-azoniabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.3297 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.33698 189.0
[M+Na]+ 469.31892 182.3
[M-H]- 445.32242 182.9
[M+NH4]+ 464.36352 202.7
[M+K]+ 485.29286 165.7
[M+H-H2O]+ 429.32696 174.2
[M+HCOO]- 491.32790 181.6
[M+CH3COO]- 505.34355 188.6
[M+Na-2H]- 467.30437 199.8
[M]+ 446.32915 183.4
[M]- 446.33025 183.4
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.