CID 84377

2-[(1-oxooctadecyl)amino]ethyl stearate

Structural Information

Molecular Formula
C38H75NO3
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCCOC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(40)39-35-36-42-38(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,39,40)
InChIKey
ZAYHEMRDHPVMSC-UHFFFAOYSA-N
Compound name
2-(octadecanoylamino)ethyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2980
Patents

593.5747 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.58198 269.8
[M+Na]+ 616.56392 276.4
[M-H]- 592.56742 254.5
[M+NH4]+ 611.60852 269.8
[M+K]+ 632.53786 277.4
[M+H-H2O]+ 576.57196 268.7
[M+HCOO]- 638.57290 272.5
[M+CH3COO]- 652.58855 270.1
[M+Na-2H]- 614.54937 252.3
[M]+ 593.57415 267.6
[M]- 593.57525 267.6
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

patents stripe