CID 171120886

Omega-linoleoyloxy-cer(t20:0/29:0)

Structural Information

Molecular Formula
C67H129NO6
SMILES
CCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)O
InChI
InChI=1S/C67H129NO6/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(72)74-61-57-53-49-45-41-37-33-30-28-26-24-22-20-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(71)68-63(62-69)67(73)64(70)58-54-50-46-42-38-34-18-16-14-12-10-8-6-4-2/h11,13,17,31,63-64,67,69-70,73H,3-10,12,14-16,18-30,32-62H2,1-2H3,(H,68,71)/b13-11-,31-17-/t63-,64+,67-/m0/s1
InChIKey
QPZMOKBMEJLQIX-JGMLCVICSA-N
Compound name
[29-oxo-29-[[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]amino]nonacosyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1043.9819 Da
Monoisotopic Mass

26.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1044.9892 348.6
[M+Na]+ 1066.9711 348.8
[M-H]- 1042.9746 329.7
[M+NH4]+ 1062.0157 349.5
[M+K]+ 1082.9451 362.2
[M+H-H2O]+ 1026.9792 344.0
[M+HCOO]- 1088.9801 330.7
[M+CH3COO]- 1102.9958 340.5
[M+Na-2H]- 1064.9566 321.0
[M]+ 1043.9814 346.5
[M]- 1043.9824 346.5
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.