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
1
Annotation Hits

0
References

123
Patents

623.62164 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.62892 279.0
[M+Na]+ 646.61086 284.6
[M-H]- 622.61436 262.2
[M+NH4]+ 641.65546 278.6
[M+K]+ 662.58480 286.9
[M+H-H2O]+ 606.61890 277.6
[M+HCOO]- 668.61984 280.1
[M+CH3COO]- 682.63549 276.8
[M+Na-2H]- 644.59631 260.1
[M]+ 623.62109 276.9
[M]- 623.62219 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