CID 112324

Einecs 274-162-8

Structural Information

Molecular Formula
C18H33N3O4
SMILES
CCCCCCCC1=NCCN1CCN(CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C18H33N3O4/c1-2-3-4-5-6-7-16-19-10-13-21(16)15-14-20(11-8-17(22)23)12-9-18(24)25/h2-15H2,1H3,(H,22,23)(H,24,25)
InChIKey
VXWCUMLZBRJYFU-UHFFFAOYSA-N
Compound name
3-[2-carboxyethyl-[2-(2-heptyl-4,5-dihydroimidazol-1-yl)ethyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.2471 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.25438 190.1
[M+Na]+ 378.23632 191.3
[M-H]- 354.23982 187.8
[M+NH4]+ 373.28092 200.6
[M+K]+ 394.21026 189.2
[M+H-H2O]+ 338.24436 180.9
[M+HCOO]- 400.24530 206.1
[M+CH3COO]- 414.26095 216.5
[M+Na-2H]- 376.22177 186.3
[M]+ 355.24655 193.6
[M]- 355.24765 193.6
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.