CID 105962

1h-imidazolium, 1-(2-carboxyethyl)-2-(8-heptadecenyl)-4,5-dihydro-1-(2-hydroxyethyl)-, inner salt

Structural Information

Molecular Formula
C25H47N2O3
SMILES
CCCCCCCCC=CCCCCCCCC1=NCC[N+]1(CCC(=O)O)CCO
InChI
InChI=1S/C25H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-26-19-21-27(24,22-23-28)20-18-25(29)30/h9-10,28H,2-8,11-23H2,1H3/p+1
InChIKey
HZQUHSAZKBXDKE-UHFFFAOYSA-O
Compound name
3-[2-heptadec-8-enyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

482
Patents

423.35867 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.36595 212.3
[M+Na]+ 446.34789 212.7
[M-H]- 422.35139 207.8
[M+NH4]+ 441.39249 222.0
[M+K]+ 462.32183 200.9
[M+H-H2O]+ 406.35593 206.6
[M+HCOO]- 468.35687 224.8
[M+CH3COO]- 482.37252 217.5
[M+Na-2H]- 444.33334 210.3
[M]+ 423.35812 215.5
[M]- 423.35922 215.5
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

patents stripe