CID 6446230

55618-69-4

Structural Information

Molecular Formula
C44H66N2O4
SMILES
CCCCOC(=O)C[N+]1(CCCCC1)C/C=C(/CC2=CC=C(C=C2)C3=CC=C(C=C3)C/C(=C/C[N+]4(CCCCC4)CC(=O)OCCCC)/C)\C
InChI
InChI=1S/C44H66N2O4/c1-5-7-31-49-43(47)35-45(25-11-9-12-26-45)29-23-37(3)33-39-15-19-41(20-16-39)42-21-17-40(18-22-42)34-38(4)24-30-46(27-13-10-14-28-46)36-44(48)50-32-8-6-2/h15-24H,5-14,25-36H2,1-4H3/q+2/b37-23+,38-24+
InChIKey
YEWDLKCJCIEJCM-DNJOOXRZSA-N
Compound name
butyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-butoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.50226 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.50954 283.4
[M+Na]+ 709.49148 275.2
[M-H]- 685.49498 286.9
[M+NH4]+ 704.53608 280.6
[M+K]+ 725.46542 257.3
[M+H-H2O]+ 669.49952 273.0
[M+HCOO]- 731.50046 284.4
[M+CH3COO]- 745.51611 259.9
[M+Na-2H]- 707.47693 275.7
[M]+ 686.50171 276.7
[M]- 686.50281 276.7
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.