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]+ 609.38978 251.4
[M+Na]+ 631.37172 245.7
[M-H]- 607.37522 260.1
[M+NH4]+ 626.41632 243.5
[M+K]+ 647.34566 236.8
[M+H-H2O]+ 591.37976 236.1
[M+HCOO]- 653.38070 253.7
[M+CH3COO]- 667.39635 245.7
[M+Na-2H]- 629.35717 249.8
[M]+ 608.38195 254.4
[M]- 608.38305 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.