CID 202319

1,3-cyclobutanedicarboxylic acid, 2,4-diphenyl-, diester with 1-(4-hydroxybutyl)-1-methylmorpholinium iodide

Structural Information

Molecular Formula
C36H52N2O6
SMILES
C[N+]1(CCOCC1)CCCCOC(=O)C2C(C(C2C3=CC=CC=C3)C(=O)OCCCC[N+]4(CCOCC4)C)C5=CC=CC=C5
InChI
InChI=1S/C36H52N2O6/c1-37(19-25-41-26-20-37)17-9-11-23-43-35(39)33-31(29-13-5-3-6-14-29)34(32(33)30-15-7-4-8-16-30)36(40)44-24-12-10-18-38(2)21-27-42-28-22-38/h3-8,13-16,31-34H,9-12,17-28H2,1-2H3/q+2
InChIKey
NCEZCNAOKRCCCC-UHFFFAOYSA-N
Compound name
bis[4-(4-methylmorpholin-4-ium-4-yl)butyl] 2,4-diphenylcyclobutane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.3825 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.389776 251.4
[M+Na]+ 631.371718 245.7
[M-H]- 607.375224 260.1
[M+NH4]+ 626.416323 243.5
[M+K]+ 647.345658 236.8
[M+H-H2O]+ 591.379760 236.1
[M+HCOO]- 653.380701 253.7
[M+CH3COO]- 667.396351 245.7
[M+Na-2H]- 629.357166 249.8
[M]+ 608.38195142 254.4
[M]- 608.38304858 254.4
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.