CID 6446578

Lendelofidinium, 4,4'-(1,10-decamethylene)bis-, dibromide, dicinnamate

Structural Information

Molecular Formula
C44H62N2O4
SMILES
C1C[N+]2([C@H](C1)[C@@H](CC2)COC(=O)/C=C/C3=CC=CC=C3)CCCCCCCCCC[N+]45[C@@H]([C@@H](CC4)COC(=O)/C=C/C6=CC=CC=C6)CCC5
InChI
InChI=1S/C44H62N2O4/c47-43(25-23-37-17-9-7-10-18-37)49-35-39-27-33-45(31-15-21-41(39)45)29-13-5-3-1-2-4-6-14-30-46-32-16-22-42(46)40(28-34-46)36-50-44(48)26-24-38-19-11-8-12-20-38/h7-12,17-20,23-26,39-42H,1-6,13-16,21-22,27-36H2/q+2/b25-23+,26-24+/t39-,40-,41+,42+,45?,46?/m0/s1
InChIKey
QXVCWEMVEOYSQX-MUGDKBISSA-N
Compound name
[(1R,8R)-4-[10-[(1R,8R)-1-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.47095 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.47823 272.0
[M+Na]+ 705.46017 279.4
[M+NH4]+ 700.50477 280.5
[M+K]+ 721.43411 273.9
[M-H]- 681.46367 278.4
[M+Na-2H]- 703.44562 275.2
[M]+ 682.47040 275.3
[M]- 682.47150 275.3
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.