CID 171120794

Omega-linoleoyloxy-cer(d19:0/29:0)

Structural Information

Molecular Formula
C66H127NO5
SMILES
CCCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C66H127NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-18-16-14-12-10-8-6-4-2/h11,13,17,31,63-64,68-69H,3-10,12,14-16,18-30,32-62H2,1-2H3,(H,67,70)/b13-11-,31-17-/t63-,64+/m0/s1
InChIKey
VBNOJCNVMPKYDQ-WQNRZITFSA-N
Compound name
[29-[[(2S,3R)-1,3-dihydroxynonadecan-2-yl]amino]-29-oxononacosyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1013.97144 Da
Monoisotopic Mass

26.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1014.9787 347.1
[M+Na]+ 1036.9607 348.4
[M-H]- 1012.9642 326.9
[M+NH4]+ 1032.0053 347.9
[M+K]+ 1052.9346 360.9
[M+H-H2O]+ 996.96870 343.0
[M+HCOO]- 1058.9696 333.6
[M+CH3COO]- 1072.9853 338.7
[M+Na-2H]- 1034.9461 320.0
[M]+ 1013.9709 345.0
[M]- 1013.9720 345.0
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.