CID 71768161

1-o-[(4z,7z,10z,13z,16z,19z)-docosahexaenoyl]-n-acetylsphingosine

Structural Information

Molecular Formula
C42H69NO4
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)NC(=O)C)O
InChI
InChI=1S/C42H69NO4/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-42(46)47-38-40(43-39(3)44)41(45)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,21-22,25,27,31,33-34,36,40-41,45H,4-5,7,9-11,13,15-17,20,23-24,26,28-30,32,35,37-38H2,1-3H3,(H,43,44)/b8-6-,14-12-,19-18-,22-21-,27-25-,33-31-,36-34+/t40-,41+/m0/s1
InChIKey
CBCJAPNRANPOIX-GRUWYVAUSA-N
Compound name
[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.52264 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.52992 266.9
[M+Na]+ 674.51186 272.8
[M+NH4]+ 669.55646 268.1
[M+K]+ 690.48580 271.8
[M-H]- 650.51536 258.7
[M+Na-2H]- 672.49731 267.6
[M]+ 651.52209 265.8
[M]- 651.52319 265.8
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.