CID 83073

1h-imidazolium, 1-(carboxymethyl)-2-heptadecyl-4,5-dihydro-1-(2-hydroxyethyl)-, hydroxide, disodium salt

Structural Information

Molecular Formula
C24H47N2O3
SMILES
CCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCO)CC(=O)O
InChI
InChI=1S/C24H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-25-18-19-26(23,20-21-27)22-24(28)29/h27H,2-22H2,1H3/p+1
InChIKey
LNCJHVLXANMHHD-UHFFFAOYSA-O
Compound name
2-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

411.35867 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.36595 208.9
[M+Na]+ 434.34789 209.3
[M-H]- 410.35139 204.5
[M+NH4]+ 429.39249 219.1
[M+K]+ 450.32183 198.4
[M+H-H2O]+ 394.35593 203.2
[M+HCOO]- 456.35687 221.5
[M+CH3COO]- 470.37252 216.1
[M+Na-2H]- 432.33334 207.4
[M]+ 411.35812 212.6
[M]- 411.35922 212.6
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

patents stripe