CID 6446240

55618-74-1

Structural Information

Molecular Formula
C54H86N2O4
SMILES
CCCCCCCCCOC(=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)OCCCCCCCCC)/C)\C
InChI
InChI=1S/C54H86N2O4/c1-5-7-9-11-13-15-23-41-59-53(57)45-55(35-19-17-20-36-55)39-33-47(3)43-49-25-29-51(30-26-49)52-31-27-50(28-32-52)44-48(4)34-40-56(37-21-18-22-38-56)46-54(58)60-42-24-16-14-12-10-8-6-2/h25-34H,5-24,35-46H2,1-4H3/q+2/b47-33+,48-34+
InChIKey
OYQMALRZZGWRDZ-YZYHKDCPSA-N
Compound name
nonyl 2-[1-[(E)-3-methyl-4-[4-[4-[(E)-2-methyl-4-[1-(2-nonoxy-2-oxoethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

826.65875 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.66603 320.9
[M+Na]+ 849.64797 308.1
[M-H]- 825.65147 321.8
[M+NH4]+ 844.69257 312.1
[M+K]+ 865.62191 288.6
[M+H-H2O]+ 809.65601 308.7
[M+HCOO]- 871.65695 318.3
[M+CH3COO]- 885.67260 285.9
[M+Na-2H]- 847.63342 308.6
[M]+ 826.65820 317.0
[M]- 826.65930 317.0
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.