CID 71768163

1-o-palmitoyl-n-acetylsphingosine

Structural Information

Molecular Formula
C36H69NO4
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)C
InChI
InChI=1S/C36H69NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(39)34(37-33(3)38)32-41-36(40)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h28,30,34-35,39H,4-27,29,31-32H2,1-3H3,(H,37,38)/b30-28+/t34-,35+/m0/s1
InChIKey
YHEINVWEQIWYCT-LQSBSTQLSA-N
Compound name
[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.52264 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.52992 261.1
[M+Na]+ 602.51186 264.7
[M+NH4]+ 597.55646 262.7
[M+K]+ 618.48580 263.2
[M-H]- 578.51536 250.2
[M+Na-2H]- 600.49731 261.1
[M]+ 579.52209 258.8
[M]- 579.52319 258.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.