CID 202315

10084-49-8

Structural Information

Molecular Formula
C40H60N2O4
SMILES
C[N+]1(CCCCC1)CCCCCOC(=O)C2C(C(C2C3=CC=CC=C3)C(=O)OCCCCC[N+]4(CCCCC4)C)C5=CC=CC=C5
InChI
InChI=1S/C40H60N2O4/c1-41(25-13-5-14-26-41)29-17-7-19-31-45-39(43)37-35(33-21-9-3-10-22-33)38(36(37)34-23-11-4-12-24-34)40(44)46-32-20-8-18-30-42(2)27-15-6-16-28-42/h3-4,9-12,21-24,35-38H,5-8,13-20,25-32H2,1-2H3/q+2
InChIKey
QDHLWRCNCUHUHL-UHFFFAOYSA-N
Compound name
bis[5-(1-methylpiperidin-1-ium-1-yl)pentyl] 2,4-diphenylcyclobutane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.4553 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.46258 266.8
[M+Na]+ 655.44452 259.6
[M-H]- 631.44802 273.3
[M+NH4]+ 650.48912 260.4
[M+K]+ 671.41846 246.1
[M+H-H2O]+ 615.45256 250.6
[M+HCOO]- 677.45350 268.9
[M+CH3COO]- 691.46915 251.7
[M+Na-2H]- 653.42997 261.1
[M]+ 632.45475 267.0
[M]- 632.45585 267.0
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.