CID 71768171

1-o-arachidonoyl-n-acetylsphingosine

Structural Information

Molecular Formula
C40H69NO4
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)NC(=O)C)O
InChI
InChI=1S/C40H69NO4/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-40(44)45-36-38(41-37(3)42)39(43)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2/h12,14,18-19,21,23,27,29,32,34,38-39,43H,4-11,13,15-17,20,22,24-26,28,30-31,33,35-36H2,1-3H3,(H,41,42)/b14-12-,19-18-,23-21-,29-27-,34-32+/t38-,39+/m0/s1
InChIKey
CMAAWROGDNJKGL-HLDXBUSGSA-N
Compound name
[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.52264 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.52992 263.7
[M+Na]+ 650.51186 272.6
[M-H]- 626.51536 255.2
[M+NH4]+ 645.55646 267.1
[M+K]+ 666.48580 273.1
[M+H-H2O]+ 610.51990 263.0
[M+HCOO]- 672.52084 263.7
[M+CH3COO]- 686.53649 270.0
[M+Na-2H]- 648.49731 248.5
[M]+ 627.52209 259.6
[M]- 627.52319 259.6
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.