CID 24895

10066-77-0

Structural Information

Molecular Formula
C42H68N2O4
SMILES
CC[N+](C)(CC)CCCCCCCOC(=O)C1C(C(C1C2=CC=CC=C2)C(=O)OCCCCCCC[N+](C)(CC)CC)C3=CC=CC=C3
InChI
InChI=1S/C42H68N2O4/c1-7-43(5,8-2)31-23-13-11-15-25-33-47-41(45)39-37(35-27-19-17-20-28-35)40(38(39)36-29-21-18-22-30-36)42(46)48-34-26-16-12-14-24-32-44(6,9-3)10-4/h17-22,27-30,37-40H,7-16,23-26,31-34H2,1-6H3/q+2
InChIKey
RVLZLUPHYNDPOB-UHFFFAOYSA-N
Compound name
7-[3-[7-[diethyl(methyl)azaniumyl]heptoxycarbonyl]-2,4-diphenylcyclobutanecarbonyl]oxyheptyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.5179 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.52518 281.4
[M+Na]+ 687.50712 274.7
[M-H]- 663.51062 288.3
[M+NH4]+ 682.55172 263.4
[M+K]+ 703.48106 262.8
[M+H-H2O]+ 647.51516 267.4
[M+HCOO]- 709.51610 281.5
[M+CH3COO]- 723.53175 273.3
[M+Na-2H]- 685.49257 278.3
[M]+ 664.51735 295.5
[M]- 664.51845 295.5
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.