CID 82173

1h-imidazolium, 1-[2-(carboxymethoxy)ethyl]-1-(carboxymethyl)-2-heptyl-4,5-dihydro-, hydroxide, sodium salt (1:1:2)

Structural Information

Molecular Formula
C16H29N2O5
SMILES
CCCCCCCC1=NCC[N+]1(CCOCC(=O)O)CC(=O)O
InChI
InChI=1S/C16H28N2O5/c1-2-3-4-5-6-7-14-17-8-9-18(14,12-15(19)20)10-11-23-13-16(21)22/h2-13H2,1H3,(H-,19,20,21,22)/p+1
InChIKey
WDTLRSAAYRYIRX-UHFFFAOYSA-O
Compound name
2-[1-[2-(carboxymethoxy)ethyl]-2-heptyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

199
Patents

329.20764 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.21492 178.3
[M+Na]+ 352.19686 181.9
[M-H]- 328.20036 175.5
[M+NH4]+ 347.24146 191.5
[M+K]+ 368.17080 173.8
[M+H-H2O]+ 312.20490 174.1
[M+HCOO]- 374.20584 193.2
[M+CH3COO]- 388.22149 196.3
[M+Na-2H]- 350.18231 180.0
[M]+ 329.20709 180.5
[M]- 329.20819 180.5
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