CID 171120862

Omega-linoleoyloxy-cer(d22:1/29:0)

Structural Information

Molecular Formula
C69H131NO5
SMILES
CCCCCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C69H131NO5/c1-3-5-7-9-11-13-15-17-19-30-34-37-41-45-49-53-57-61-67(72)66(65-71)70-68(73)62-58-54-50-46-42-38-35-31-28-26-24-22-20-21-23-25-27-29-32-36-40-44-48-52-56-60-64-75-69(74)63-59-55-51-47-43-39-33-18-16-14-12-10-8-6-4-2/h12,14,18,33,57,61,66-67,71-72H,3-11,13,15-17,19-32,34-56,58-60,62-65H2,1-2H3,(H,70,73)/b14-12-,33-18-,61-57+/t66-,67+/m0/s1
InChIKey
HLGKNGCKSQTFJX-OUDVJRITSA-N
Compound name
[29-[[(E,2S,3R)-1,3-dihydroxydocos-4-en-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

1054.0027 Da
Monoisotopic Mass

27.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.0100 352.2
[M+Na]+ 1076.9919 353.7
[M-H]- 1052.9954 331.8
[M+NH4]+ 1072.0365 353.3
[M+K]+ 1092.9659 366.9
[M+H-H2O]+ 1037.0000 348.0
[M+HCOO]- 1099.0009 338.6
[M+CH3COO]- 1113.0166 344.8
[M+Na-2H]- 1074.9774 324.8
[M]+ 1054.0022 350.5
[M]- 1054.0032 350.5
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.