CID 171120861

Omega-linoleoyloxy-cer(d22:1/28:0)

Structural Information

Molecular Formula
C68H129NO5
SMILES
CCCCCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C68H129NO5/c1-3-5-7-9-11-13-15-17-19-29-33-36-40-44-48-52-56-60-66(71)65(64-70)69-67(72)61-57-53-49-45-41-37-34-30-27-25-23-21-20-22-24-26-28-31-35-39-43-47-51-55-59-63-74-68(73)62-58-54-50-46-42-38-32-18-16-14-12-10-8-6-4-2/h12,14,18,32,56,60,65-66,70-71H,3-11,13,15-17,19-31,33-55,57-59,61-64H2,1-2H3,(H,69,72)/b14-12-,32-18-,60-56+/t65-,66+/m0/s1
InChIKey
VXHPJBVFEJHCPX-FMMGAELHSA-N
Compound name
[28-[[(E,2S,3R)-1,3-dihydroxydocos-4-en-2-yl]amino]-28-oxooctacosyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1039.987 Da
Monoisotopic Mass

27.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1040.9943 349.7
[M+Na]+ 1062.9762 351.3
[M-H]- 1038.9797 329.6
[M+NH4]+ 1058.0208 350.8
[M+K]+ 1078.9502 364.2
[M+H-H2O]+ 1022.9843 345.5
[M+HCOO]- 1084.9852 336.4
[M+CH3COO]- 1099.0009 342.5
[M+Na-2H]- 1060.9617 322.6
[M]+ 1039.9865 347.7
[M]- 1039.9875 347.7
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.