CID 3078964

4,4'-bis(pyrrolidinoacetyl)biphenyl dimethiobromide

Structural Information

Molecular Formula
C26H34N2O2
SMILES
C[N+]1(CCCC1)CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)C[N+]4(CCCC4)C
InChI
InChI=1S/C26H34N2O2/c1-27(15-3-4-16-27)19-25(29)23-11-7-21(8-12-23)22-9-13-24(14-10-22)26(30)20-28(2)17-5-6-18-28/h7-14H,3-6,15-20H2,1-2H3/q+2
InChIKey
QBQZQZQYWGDFCT-UHFFFAOYSA-N
Compound name
2-(1-methylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.26202 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.26930 205.7
[M+Na]+ 429.25124 207.8
[M-H]- 405.25474 214.8
[M+NH4]+ 424.29584 219.2
[M+K]+ 445.22518 191.5
[M+H-H2O]+ 389.25928 200.2
[M+HCOO]- 451.26022 219.2
[M+CH3COO]- 465.27587 208.4
[M+Na-2H]- 427.23669 205.1
[M]+ 406.26147 198.6
[M]- 406.26257 198.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.