CID 3047092

Lindelofidinium, 4,4'-(1,8-octamethylene)bis-, dibromide, bis(2-methylcrotonate)

Structural Information

Molecular Formula
C34H58N2O4
SMILES
CC(=CC(=O)OC[C@@H]1CC[N+]2([C@@H]1CCC2)CCCCCCCC[N+]34CCC[C@@H]3[C@@H](CC4)COC(=O)C=C(C)C)C
InChI
InChI=1S/C34H58N2O4/c1-27(2)23-33(37)39-25-29-15-21-35(19-11-13-31(29)35)17-9-7-5-6-8-10-18-36-20-12-14-32(36)30(16-22-36)26-40-34(38)24-28(3)4/h23-24,29-32H,5-22,25-26H2,1-4H3/q+2/t29-,30-,31+,32+,35?,36?/m0/s1
InChIKey
NXQJKIZGAMPKCB-NUZXIBOKSA-N
Compound name
[(1R,8R)-4-[8-[(1R,8R)-1-(3-methylbut-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]octyl]-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

558.43964 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.44692 255.4
[M+Na]+ 581.42886 251.6
[M-H]- 557.43236 258.0
[M+NH4]+ 576.47346 268.3
[M+K]+ 597.40280 236.0
[M+H-H2O]+ 541.43690 253.7
[M+HCOO]- 603.43784 260.4
[M+CH3COO]- 617.45349 235.4
[M+Na-2H]- 579.41431 245.0
[M]+ 558.43909 251.5
[M]- 558.44019 251.5
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.