CID 118701793

1-o-myristoyl-cer(d18:1/18:0)

Structural Information

Molecular Formula
C50H97NO4
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC(=O)CCCCCCCCCCCCC)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C50H97NO4/c1-4-7-10-13-16-19-22-24-25-27-30-32-35-38-41-44-49(53)51-47(46-55-50(54)45-42-39-36-33-28-21-18-15-12-9-6-3)48(52)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h40,43,47-48,52H,4-39,41-42,44-46H2,1-3H3,(H,51,53)/b43-40+/t47-,48+/m0/s1
InChIKey
WZKQHOPBHSWBAY-ADZUIXFGSA-N
Compound name
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

775.74176 Da
Monoisotopic Mass

20.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.74904 304.1
[M+Na]+ 798.73098 308.9
[M-H]- 774.73448 288.6
[M+NH4]+ 793.77558 306.0
[M+K]+ 814.70492 315.3
[M+H-H2O]+ 758.73902 302.2
[M+HCOO]- 820.73996 296.9
[M+CH3COO]- 834.75561 301.5
[M+Na-2H]- 796.71643 282.9
[M]+ 775.74121 301.0
[M]- 775.74231 301.0
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

No patent data available for this compound.