CID 78122718

Dtxsid10976247

Structural Information

Molecular Formula
C28H52N2O6
SMILES
CCCCCCCCC=CCCCCCCCC(=O)NCCN(CCC(=O)O)CCOCCC(=O)O
InChI
InChI=1S/C28H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(31)29-20-22-30(21-18-27(32)33)23-25-36-24-19-28(34)35/h9-10H,2-8,11-25H2,1H3,(H,29,31)(H,32,33)(H,34,35)
InChIKey
IFKKAEGQVGPBGC-UHFFFAOYSA-N
Compound name
3-[2-(2-carboxyethoxy)ethyl-[2-(octadec-9-enoylamino)ethyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.3825 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.38978 240.8
[M+Na]+ 535.37172 249.6
[M-H]- 511.37522 237.5
[M+NH4]+ 530.41632 243.8
[M+K]+ 551.34566 245.6
[M+H-H2O]+ 495.37976 240.4
[M+HCOO]- 557.38070 240.5
[M+CH3COO]- 571.39635 250.3
[M+Na-2H]- 533.35717 227.6
[M]+ 512.38195 235.5
[M]- 512.38305 235.5
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.