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]+ 573.462576 259.5
[M+Na]+ 595.444518 255.3
[M-H]- 571.448024 261.9
[M+NH4]+ 590.489123 271.8
[M+K]+ 611.418458 239.5
[M+H-H2O]+ 555.452560 257.7
[M+HCOO]- 617.453501 264.1
[M+CH3COO]- 631.469151 238.0
[M+Na-2H]- 593.429966 248.7
[M]+ 572.45475142 255.9
[M]- 572.45584858 255.9
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.