CID 44153578

Einecs 305-821-0

Structural Information

Molecular Formula
C28H53N2O5
SMILES
CC(C)CCCCCCCCCCCCCCC1=NCC[N+]1(CCC(=O)O)CCOCCC(=O)O
InChI
InChI=1S/C28H52N2O5/c1-25(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-26-29-19-21-30(26,20-17-27(31)32)22-24-35-23-18-28(33)34/h25H,3-24H2,1-2H3,(H-,31,32,33,34)/p+1
InChIKey
YQYLPHUGDHVZRE-UHFFFAOYSA-O
Compound name
3-[1-[2-(2-carboxyethoxy)ethyl]-2-(15-methylhexadecyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.39545 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.40273 229.0
[M+Na]+ 520.38467 233.8
[M+NH4]+ 515.42927 232.1
[M+K]+ 536.35861 228.8
[M-H]- 496.38817 225.9
[M+Na-2H]- 518.37012 227.2
[M]+ 497.39490 228.6
[M]- 497.39600 228.6
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.