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
2
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 230.5
[M+Na]+ 520.38467 228.6
[M-H]- 496.38817 225.5
[M+NH4]+ 515.42927 227.7
[M+K]+ 536.35861 218.5
[M+H-H2O]+ 480.39271 224.5
[M+HCOO]- 542.39365 236.4
[M+CH3COO]- 556.40930 231.8
[M+Na-2H]- 518.37012 225.3
[M]+ 497.39490 236.3
[M]- 497.39600 236.3
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.