CID 112334

69868-14-0

Structural Information

Molecular Formula
C26H49N2O5
SMILES
CCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCOCC(=O)O)CC(=O)O
InChI
InChI=1S/C26H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-27-18-19-28(24,22-25(29)30)20-21-33-23-26(31)32/h2-23H2,1H3,(H-,29,30,31,32)/p+1
InChIKey
DNRVCZJPKQJCSM-UHFFFAOYSA-O
Compound name
2-[1-[2-(carboxymethoxy)ethyl]-2-heptadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

469.36414 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.37142 221.6
[M+Na]+ 492.35336 220.8
[M-H]- 468.35686 216.9
[M+NH4]+ 487.39796 229.1
[M+K]+ 508.32730 210.6
[M+H-H2O]+ 452.36140 215.7
[M+HCOO]- 514.36234 233.1
[M+CH3COO]- 528.37799 225.4
[M+Na-2H]- 490.33881 218.5
[M]+ 469.36359 227.4
[M]- 469.36469 227.4
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.