CID 118701785

1-o-stearoyl-cer(d18:1/16:0)

Structural Information

Molecular Formula
C52H101NO4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C52H101NO4/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-52(56)57-48-49(50(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)53-51(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h42,45,49-50,54H,4-41,43-44,46-48H2,1-3H3,(H,53,55)/b45-42+/t49-,50+/m0/s1
InChIKey
FPWABGISGMBXNN-CWEFCRPCSA-N
Compound name
[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

803.7731 Da
Monoisotopic Mass

21.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.78038 310.1
[M+Na]+ 826.76232 314.6
[M-H]- 802.76582 293.9
[M+NH4]+ 821.80692 312.0
[M+K]+ 842.73626 321.9
[M+H-H2O]+ 786.77036 308.0
[M+HCOO]- 848.77130 302.2
[M+CH3COO]- 862.78695 306.6
[M+Na-2H]- 824.74777 288.1
[M]+ 803.77255 307.2
[M]- 803.77365 307.2
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.