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 259.5
[M+Na]+ 595.44452 255.3
[M-H]- 571.44802 261.9
[M+NH4]+ 590.48912 271.8
[M+K]+ 611.41846 239.5
[M+H-H2O]+ 555.45256 257.7
[M+HCOO]- 617.45350 264.1
[M+CH3COO]- 631.46915 238.0
[M+Na-2H]- 593.42997 248.7
[M]+ 572.45475 255.9
[M]- 572.45585 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.