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]+ 525.368676 236.1
[M+Na]+ 547.350618 233.8
[M-H]- 523.354124 245.4
[M+NH4]+ 542.395223 235.5
[M+K]+ 563.324558 223.9
[M+H-H2O]+ 507.358660 224.1
[M+HCOO]- 569.359601 251.3
[M+CH3COO]- 583.375251 246.3
[M+Na-2H]- 545.336066 238.1
[M]+ 524.36085142 247.4
[M]- 524.36194858 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.