CID 6446242

55618-75-2

Structural Information

Molecular Formula
C56H90N2O4
SMILES
CCCCCCCCCCOC(=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)OCCCCCCCCCC)/C)\C
InChI
InChI=1S/C56H90N2O4/c1-5-7-9-11-13-15-17-25-43-61-55(59)47-57(37-21-19-22-38-57)41-35-49(3)45-51-27-31-53(32-28-51)54-33-29-52(30-34-54)46-50(4)36-42-58(39-23-20-24-40-58)48-56(60)62-44-26-18-16-14-12-10-8-6-2/h27-36H,5-26,37-48H2,1-4H3/q+2/b49-35+,50-36+
InChIKey
RGBXLNHLFAUMPE-YVXAEKBZSA-N
Compound name
decyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-decoxy-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

854.69006 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.69734 328.0
[M+Na]+ 877.67928 314.4
[M-H]- 853.68278 328.4
[M+NH4]+ 872.72388 318.1
[M+K]+ 893.65322 294.6
[M+H-H2O]+ 837.68732 315.5
[M+HCOO]- 899.68826 324.7
[M+CH3COO]- 913.70391 290.9
[M+Na-2H]- 875.66473 314.9
[M]+ 854.68951 324.7
[M]- 854.69061 324.7
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.