CID 103364

65350-78-9

Structural Information

Molecular Formula
C42H82N3O3
SMILES
CCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCNC(=O)CCCCCCCCCCCCCCCCC)CC(=O)O
InChI
InChI=1S/C42H81N3O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-43-35-37-45(40,39-42(47)48)38-36-44-41(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3,(H-,44,46,47,48)/p+1
InChIKey
YFHLJCRLVPHQBG-UHFFFAOYSA-O
Compound name
2-[2-heptadecyl-1-[2-(octadecanoylamino)ethyl]-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.6356 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.64288 283.7
[M+Na]+ 699.62482 292.7
[M-H]- 675.62832 269.7
[M+NH4]+ 694.66942 283.2
[M+K]+ 715.59876 289.0
[M+H-H2O]+ 659.63286 278.8
[M+HCOO]- 721.63380 290.6
[M+CH3COO]- 735.64945 273.5
[M+Na-2H]- 697.61027 264.4
[M]+ 676.63505 279.8
[M]- 676.63615 279.8
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.