CID 171120854

Omega-linoleoyloxy-cer(d22:0/32:0)

Structural Information

Molecular Formula
C72H139NO5
SMILES
CCCCCCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C72H139NO5/c1-3-5-7-9-11-13-15-17-19-33-37-40-44-48-52-56-60-64-70(75)69(68-74)73-71(76)65-61-57-53-49-45-41-38-34-31-29-27-25-23-21-20-22-24-26-28-30-32-35-39-43-47-51-55-59-63-67-78-72(77)66-62-58-54-50-46-42-36-18-16-14-12-10-8-6-4-2/h12,14,18,36,69-70,74-75H,3-11,13,15-17,19-35,37-68H2,1-2H3,(H,73,76)/b14-12-,36-18-/t69-,70+/m0/s1
InChIKey
JXCCUAZLOPNTIY-LZNCOADMSA-N
Compound name
[32-[[(2S,3R)-1,3-dihydroxydocosan-2-yl]amino]-32-oxodotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1098.0653 Da
Monoisotopic Mass

30.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1099.0726 362.3
[M+Na]+ 1121.0545 362.8
[M-H]- 1097.0580 340.0
[M+NH4]+ 1116.0991 363.2
[M+K]+ 1137.0285 377.6
[M+H-H2O]+ 1081.0626 357.8
[M+HCOO]- 1143.0635 346.9
[M+CH3COO]- 1157.0792 352.2
[M+Na-2H]- 1119.0400 333.5
[M]+ 1098.0648 361.4
[M]- 1098.0658 361.4
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.