CID 3047094

Lindelofidinium, 4,4'-(1,9-nonamethylene)bis-, dibromide, bis(2-methylcrotonate)

Structural Information

Molecular Formula
C35H60N2O4
SMILES
CC(=CC(=O)OC[C@@H]1CC[N+]2([C@@H]1CCC2)CCCCCCCCC[N+]34CCC[C@@H]3[C@@H](CC4)COC(=O)C=C(C)C)C
InChI
InChI=1S/C35H60N2O4/c1-28(2)24-34(38)40-26-30-16-22-36(20-12-14-32(30)36)18-10-8-6-5-7-9-11-19-37-21-13-15-33(37)31(17-23-37)27-41-35(39)25-29(3)4/h24-25,30-33H,5-23,26-27H2,1-4H3/q+2/t30-,31-,32+,33+,36?,37?/m0/s1
InChIKey
LHMWTRPROQHKKP-FYCHZPIQSA-N
Compound name
[(1R,8R)-4-[9-[(1R,8R)-1-(3-methylbut-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]nonyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.4553 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.46258 245.3
[M+Na]+ 595.44452 248.5
[M+NH4]+ 590.48912 253.0
[M+K]+ 611.41846 247.0
[M-H]- 571.44802 246.3
[M+Na-2H]- 593.42997 243.1
[M]+ 572.45475 246.2
[M]- 572.45585 246.2
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.