CID 171120814

Omega-linoleoyloxy-cer(d20:0/31:0)

Structural Information

Molecular Formula
C69H133NO5
SMILES
CCCCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C69H133NO5/c1-3-5-7-9-11-13-15-17-33-37-41-45-49-53-57-61-67(72)66(65-71)70-68(73)62-58-54-50-46-42-38-35-31-29-27-25-23-21-19-20-22-24-26-28-30-32-36-40-44-48-52-56-60-64-75-69(74)63-59-55-51-47-43-39-34-18-16-14-12-10-8-6-4-2/h12,14,18,34,66-67,71-72H,3-11,13,15-17,19-33,35-65H2,1-2H3,(H,70,73)/b14-12-,34-18-/t66-,67+/m0/s1
InChIKey
ZCFJQXUDHXSDRX-TZGAZQDJSA-N
Compound name
[31-[[(2S,3R)-1,3-dihydroxyicosan-2-yl]amino]-31-oxohentriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1056.0184 Da
Monoisotopic Mass

28.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.0257 354.8
[M+Na]+ 1079.0076 355.7
[M-H]- 1055.0111 333.5
[M+NH4]+ 1074.0522 355.6
[M+K]+ 1094.9816 369.4
[M+H-H2O]+ 1039.0157 350.5
[M+HCOO]- 1101.0166 340.4
[M+CH3COO]- 1115.0323 345.5
[M+Na-2H]- 1076.9931 326.9
[M]+ 1056.0179 353.2
[M]- 1056.0189 353.2
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.