CID 106247

Bis(beta-(2-heptadecyl-1-imidazolinyl)ethyl)ammonium acetate

Structural Information

Molecular Formula
C44H87N5
SMILES
CCCCCCCCCCCCCCCCCC1=NCCN1CCNCCN2CCN=C2CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C44H87N5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-46-37-41-48(43)39-35-45-36-40-49-42-38-47-44(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45H,3-42H2,1-2H3
InChIKey
KCOVHIVEBDGAQG-UHFFFAOYSA-N
Compound name
2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)-N-[2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

685.69617 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.70345 283.8
[M+Na]+ 708.68539 275.6
[M-H]- 684.68889 278.9
[M+NH4]+ 703.72999 280.9
[M+K]+ 724.65933 265.9
[M+H-H2O]+ 668.69343 268.1
[M+HCOO]- 730.69437 292.4
[M+CH3COO]- 744.71002 285.5
[M+Na-2H]- 706.67084 269.5
[M]+ 685.69562 294.0
[M]- 685.69672 294.0
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.