CID 6446238

55618-73-0

Structural Information

Molecular Formula
C52H82N2O4
SMILES
CCCCCCCCOC(=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)OCCCCCCCC)/C)\C
InChI
InChI=1S/C52H82N2O4/c1-5-7-9-11-13-21-39-57-51(55)43-53(33-17-15-18-34-53)37-31-45(3)41-47-23-27-49(28-24-47)50-29-25-48(26-30-50)42-46(4)32-38-54(35-19-16-20-36-54)44-52(56)58-40-22-14-12-10-8-6-2/h23-32H,5-22,33-44H2,1-4H3/q+2/b45-31+,46-32+
InChIKey
CVXLPZQFXXPOPA-RQAFMBFTSA-N
Compound name
octyl 2-[1-[(E)-3-methyl-4-[4-[4-[(E)-2-methyl-4-[1-(2-octoxy-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

798.62744 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.63472 313.6
[M+Na]+ 821.61666 301.8
[M-H]- 797.62016 315.1
[M+NH4]+ 816.66126 306.1
[M+K]+ 837.59060 282.6
[M+H-H2O]+ 781.62470 301.8
[M+HCOO]- 843.62564 311.7
[M+CH3COO]- 857.64129 280.8
[M+Na-2H]- 819.60211 302.3
[M]+ 798.62689 309.2
[M]- 798.62799 309.2
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.