CID 171120802

Omega-linoleoyloxy-cer(d19:1(6oh)/31:0)

Structural Information

Molecular Formula
C68H129NO6
SMILES
CCCCCCCCCCCCC[C@H](/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)O
InChI
InChI=1S/C68H129NO6/c1-3-5-7-9-11-13-15-16-31-35-39-43-47-51-55-59-68(74)75-62-56-52-48-44-40-36-33-30-28-26-24-22-20-18-17-19-21-23-25-27-29-32-34-38-42-46-50-54-58-67(73)69-65(63-70)66(72)61-60-64(71)57-53-49-45-41-37-14-12-10-8-6-4-2/h11,13,16,31,60-61,64-66,70-72H,3-10,12,14-15,17-30,32-59,62-63H2,1-2H3,(H,69,73)/b13-11-,31-16-,61-60+/t64-,65+,66-/m1/s1
InChIKey
BXMRJFGLJVQAMU-PDGWUBILSA-N
Compound name
[31-oxo-31-[[(E,2S,3R,6R)-1,3,6-trihydroxynonadec-4-en-2-yl]amino]hentriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1055.9819 Da
Monoisotopic Mass

25.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1056.9892 348.4
[M+Na]+ 1078.9711 349.1
[M-H]- 1054.9746 330.1
[M+NH4]+ 1074.0157 349.7
[M+K]+ 1094.9451 362.4
[M+H-H2O]+ 1038.9792 343.9
[M+HCOO]- 1100.9801 331.1
[M+CH3COO]- 1114.9958 342.0
[M+Na-2H]- 1076.9566 321.2
[M]+ 1055.9814 346.4
[M]- 1055.9824 346.4
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.