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 284.7
[M+Na]+ 705.46017 278.5
[M-H]- 681.46367 292.5
[M+NH4]+ 700.50477 291.1
[M+K]+ 721.43411 259.9
[M+H-H2O]+ 665.46821 277.6
[M+HCOO]- 727.46915 290.3
[M+CH3COO]- 741.48480 253.4
[M+Na-2H]- 703.44562 272.7
[M]+ 682.47040 279.8
[M]- 682.47150 279.8
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.