CID 91668092

1h-imidazolium, 1,1'-(1,2-ethanediyl)bis(2-(8-heptadecenyl)-4,5-dihydro-3-methyl-, bis(methyl sulfate)

Structural Information

Molecular Formula
C44H84N4
SMILES
CCCCCCCC/C=C/CCCCCCCC1=[N+](CCN1CCN2C(=[N+](CC2)C)CCCCCCC/C=C/CCCCCCCC)C
InChI
InChI=1S/C44H84N4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-45(3)37-39-47(43)41-42-48-40-38-46(4)44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-42H2,1-4H3/q+2/b21-19+,22-20+
InChIKey
WJRXWPUNKJHOFE-FLFKKZLDSA-N
Compound name
2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.6696 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.67688 291.1
[M+Na]+ 691.65882 286.3
[M-H]- 667.66232 287.7
[M+NH4]+ 686.70342 288.4
[M+K]+ 707.63276 264.8
[M+H-H2O]+ 651.66686 281.8
[M+HCOO]- 713.66780 312.4
[M+CH3COO]- 727.68345 267.9
[M+Na-2H]- 689.64427 279.5
[M]+ 668.66905 298.0
[M]- 668.67015 298.0
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.