CID 104214

2-[(2-hydroxyethyl)octadecylamino]ethyl stearate

Structural Information

Molecular Formula
C40H81NO3
SMILES
CCCCCCCCCCCCCCCCCCN(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C40H81NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(36-38-42)37-39-44-40(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42H,3-39H2,1-2H3
InChIKey
KHYNLKWLPONHOE-UHFFFAOYSA-N
Compound name
2-[2-hydroxyethyl(octadecyl)amino]ethyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

41
Patents

623.62164 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.628916 279.0
[M+Na]+ 646.610858 284.6
[M-H]- 622.614364 262.2
[M+NH4]+ 641.655463 278.6
[M+K]+ 662.584798 286.9
[M+H-H2O]+ 606.618900 277.6
[M+HCOO]- 668.619841 280.1
[M+CH3COO]- 682.635491 276.8
[M+Na-2H]- 644.596306 260.1
[M]+ 623.62109142 276.9
[M]- 623.62218858 276.9
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

patents stripe