CID 24889

10066-72-5

Structural Information

Molecular Formula
C32H48N2O4
SMILES
CC[N+](C)(CC)CCOC(=O)C1C(C(C1C2=CC=CC=C2)C(=O)OCC[N+](C)(CC)CC)C3=CC=CC=C3
InChI
InChI=1S/C32H48N2O4/c1-7-33(5,8-2)21-23-37-31(35)29-27(25-17-13-11-14-18-25)30(28(29)26-19-15-12-16-20-26)32(36)38-24-22-34(6,9-3)10-4/h11-20,27-30H,7-10,21-24H2,1-6H3/q+2
InChIKey
OCEXIEPBIJHTQM-UHFFFAOYSA-N
Compound name
2-[3-[2-[diethyl(methyl)azaniumyl]ethoxycarbonyl]-2,4-diphenylcyclobutanecarbonyl]oxyethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.3614 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.36868 236.1
[M+Na]+ 547.35062 233.8
[M-H]- 523.35412 245.4
[M+NH4]+ 542.39522 235.5
[M+K]+ 563.32456 223.9
[M+H-H2O]+ 507.35866 224.1
[M+HCOO]- 569.35960 251.3
[M+CH3COO]- 583.37525 246.3
[M+Na-2H]- 545.33607 238.1
[M]+ 524.36085 247.4
[M]- 524.36195 247.4
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.