CID 199487

4252-09-9

Structural Information

Molecular Formula
C36H52N2O4
SMILES
C[N+]1(CCCCC1)CCCOC(=O)C2C(C(C2C3=CC=CC=C3)C(=O)OCCC[N+]4(CCCCC4)C)C5=CC=CC=C5
InChI
InChI=1S/C36H52N2O4/c1-37(21-11-5-12-22-37)25-15-27-41-35(39)33-31(29-17-7-3-8-18-29)34(32(33)30-19-9-4-10-20-30)36(40)42-28-16-26-38(2)23-13-6-14-24-38/h3-4,7-10,17-20,31-34H,5-6,11-16,21-28H2,1-2H3/q+2
InChIKey
RYTZBMRKOIPGRW-UHFFFAOYSA-N
Compound name
bis[3-(1-methylpiperidin-1-ium-1-yl)propyl] 2,4-diphenylcyclobutane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.3927 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.39998 250.5
[M+Na]+ 599.38192 245.1
[M-H]- 575.38542 258.0
[M+NH4]+ 594.42652 246.4
[M+K]+ 615.35586 232.4
[M+H-H2O]+ 559.38996 235.1
[M+HCOO]- 621.39090 254.1
[M+CH3COO]- 635.40655 241.2
[M+Na-2H]- 597.36737 246.9
[M]+ 576.39215 249.8
[M]- 576.39325 249.8
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.