CID 6446234

55618-71-8

Structural Information

Molecular Formula
C48H74N2O4
SMILES
CCCCCCOC(=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)OCCCCCC)/C)\C
InChI
InChI=1S/C48H74N2O4/c1-5-7-9-17-35-53-47(51)39-49(29-13-11-14-30-49)33-27-41(3)37-43-19-23-45(24-20-43)46-25-21-44(22-26-46)38-42(4)28-34-50(31-15-12-16-32-50)40-48(52)54-36-18-10-8-6-2/h19-28H,5-18,29-40H2,1-4H3/q+2/b41-27+,42-28+
InChIKey
RCBAHOVGYZFWMS-CTQPMARESA-N
Compound name
hexyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-hexoxy-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

742.5649 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.57218 298.8
[M+Na]+ 765.55412 288.7
[M-H]- 741.55762 301.2
[M+NH4]+ 760.59872 293.6
[M+K]+ 781.52806 270.1
[M+H-H2O]+ 725.56216 287.6
[M+HCOO]- 787.56310 298.3
[M+CH3COO]- 801.57875 270.4
[M+Na-2H]- 763.53957 289.2
[M]+ 742.56435 293.2
[M]- 742.56545 293.2
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.