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 266.3
[M+Na]+ 674.51186 276.0
[M-H]- 650.51536 258.7
[M+NH4]+ 669.55646 270.2
[M+K]+ 690.48580 276.4
[M+H-H2O]+ 634.51990 265.4
[M+HCOO]- 696.52084 267.3
[M+CH3COO]- 710.53649 273.1
[M+Na-2H]- 672.49731 251.2
[M]+ 651.52209 261.8
[M]- 651.52319 261.8
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.