CID 111818

Wu937ckl4u

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

413.30154 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.30882 204.6
[M+Na]+ 436.29076 205.5
[M-H]- 412.29426 200.6
[M+NH4]+ 431.33536 214.3
[M+K]+ 452.26470 196.1
[M+H-H2O]+ 396.29880 199.3
[M+HCOO]- 458.29974 217.4
[M+CH3COO]- 472.31539 213.9
[M+Na-2H]- 434.27621 203.4
[M]+ 413.30099 208.9
[M]- 413.30209 208.9
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.