CID 3047090

Lindelofidinium, 4,4'-(1,10-decamethylene)bis-, dibromide, diisovalerate

Structural Information

Molecular Formula
C36H66N2O4
SMILES
CC(C)CC(=O)OC[C@@H]1CC[N+]2([C@@H]1CCC2)CCCCCCCCCC[N+]34CCC[C@@H]3[C@@H](CC4)COC(=O)CC(C)C
InChI
InChI=1S/C36H66N2O4/c1-29(2)25-35(39)41-27-31-17-23-37(21-13-15-33(31)37)19-11-9-7-5-6-8-10-12-20-38-22-14-16-34(38)32(18-24-38)28-42-36(40)26-30(3)4/h29-34H,5-28H2,1-4H3/q+2/t31-,32-,33+,34+,37?,38?/m0/s1
InChIKey
JYVKVEQJLNQCEK-KYXFLICESA-N
Compound name
[(1R,8R)-4-[10-[(1R,8R)-1-(3-methylbutanoyloxymethyl)-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 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.50226 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.50954 264.4
[M+Na]+ 613.49148 259.0
[M-H]- 589.49498 266.4
[M+NH4]+ 608.53608 276.0
[M+K]+ 629.46542 244.1
[M+H-H2O]+ 573.49952 262.3
[M+HCOO]- 635.50046 268.3
[M+CH3COO]- 649.51611 243.6
[M+Na-2H]- 611.47693 253.1
[M]+ 590.50171 262.5
[M]- 590.50281 262.5
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.