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 202.1
[M+Na]+ 437.24962 202.5
[M-H]- 413.25312 199.0
[M+NH4]+ 432.29422 209.2
[M+K]+ 453.22356 194.9
[M+H-H2O]+ 397.25766 196.1
[M+HCOO]- 459.25860 215.3
[M+CH3COO]- 473.27425 217.7
[M+Na-2H]- 435.23507 198.6
[M]+ 414.25985 204.8
[M]- 414.26095 204.8
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.