CID 171120899

Omega-linoleoyloxy-cer(t22:0/32:0)

Structural Information

Molecular Formula
C72H139NO6
SMILES
CCCCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)O
InChI
InChI=1S/C72H139NO6/c1-3-5-7-9-11-13-15-17-19-36-39-43-47-51-55-59-63-69(75)72(78)68(67-74)73-70(76)64-60-56-52-48-44-40-37-33-31-29-27-25-23-21-20-22-24-26-28-30-32-34-38-42-46-50-54-58-62-66-79-71(77)65-61-57-53-49-45-41-35-18-16-14-12-10-8-6-4-2/h12,14,18,35,68-69,72,74-75,78H,3-11,13,15-17,19-34,36-67H2,1-2H3,(H,73,76)/b14-12-,35-18-/t68-,69+,72-/m0/s1
InChIKey
XFCZEJKQOXXAIC-RGORTSGESA-N
Compound name
[32-oxo-32-[[(2S,3S,4R)-1,3,4-trihydroxydocosan-2-yl]amino]dotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1114.0602 Da
Monoisotopic Mass

28.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1115.0675 361.0
[M+Na]+ 1137.0494 360.5
[M-H]- 1113.0529 340.5
[M+NH4]+ 1132.0940 362.1
[M+K]+ 1153.0234 375.9
[M+H-H2O]+ 1097.0575 356.2
[M+HCOO]- 1159.0584 341.6
[M+CH3COO]- 1173.0741 351.6
[M+Na-2H]- 1135.0349 332.1
[M]+ 1114.0597 360.1
[M]- 1114.0607 360.1
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.