CID 110631

68610-43-5

Structural Information

Molecular Formula
C22H41N2O5
SMILES
CCCCCCCCCCCC1=[N+](CCN1CCC(=O)O)CCOCCC(=O)O
InChI
InChI=1S/C22H40N2O5/c1-2-3-4-5-6-7-8-9-10-11-20-23(14-12-21(25)26)15-16-24(20)17-19-29-18-13-22(27)28/h2-19H2,1H3,(H-,25,26,27,28)/p+1
InChIKey
BTKSMQNOVOBOPV-UHFFFAOYSA-O
Compound name
3-[3-[2-(2-carboxyethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-3-ium-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

413.30154 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.30882 208.1
[M+Na]+ 436.29076 209.0
[M-H]- 412.29426 204.3
[M+NH4]+ 431.33536 215.9
[M+K]+ 452.26470 199.6
[M+H-H2O]+ 396.29880 201.8
[M+HCOO]- 458.29974 221.0
[M+CH3COO]- 472.31539 215.7
[M+Na-2H]- 434.27621 204.7
[M]+ 413.30099 212.9
[M]- 413.30209 212.9
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.