CID 111490

68630-91-1

Structural Information

Molecular Formula
C20H36N3O6
SMILES
CCCCCCCC1=[N+](CCN1CCN(CCC(=O)O)CCC(=O)O)CC(=O)O
InChI
InChI=1S/C20H35N3O6/c1-2-3-4-5-6-7-17-22(14-15-23(17)16-20(28)29)13-12-21(10-8-18(24)25)11-9-19(26)27/h2-16H2,1H3,(H2-,24,25,26,27,28,29)/p+1
InChIKey
GNVWZGDXBIMRBQ-UHFFFAOYSA-O
Compound name
3-[2-carboxyethyl-[2-[3-(carboxymethyl)-2-heptyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.2604 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.26768 199.6
[M+Na]+ 437.24962 204.1
[M+NH4]+ 432.29422 200.9
[M+K]+ 453.22356 205.0
[M-H]- 413.25312 196.1
[M+Na-2H]- 435.23507 196.8
[M]+ 414.25985 198.6
[M]- 414.26095 198.6
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

No patent data available for this compound.