CID 171120843

Omega-linoleoyloxy-cer(d21:1/27:0)

Structural Information

Molecular Formula
C66H125NO5
SMILES
CCCCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C66H125NO5/c1-3-5-7-9-11-13-15-17-19-31-34-38-42-46-50-54-58-64(69)63(62-68)67-65(70)59-55-51-47-43-39-35-32-28-26-24-22-20-21-23-25-27-29-33-37-41-45-49-53-57-61-72-66(71)60-56-52-48-44-40-36-30-18-16-14-12-10-8-6-4-2/h12,14,18,30,54,58,63-64,68-69H,3-11,13,15-17,19-29,31-53,55-57,59-62H2,1-2H3,(H,67,70)/b14-12-,30-18-,58-54+/t63-,64+/m0/s1
InChIKey
PWIBQZGPYJYNPR-MUHNVLTLSA-N
Compound name
[27-[[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-27-oxoheptacosyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1011.95575 Da
Monoisotopic Mass

26.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1012.9630 344.5
[M+Na]+ 1034.9450 346.5
[M-H]- 1010.9485 325.1
[M+NH4]+ 1029.9896 345.6
[M+K]+ 1050.9189 358.5
[M+H-H2O]+ 994.95301 340.5
[M+HCOO]- 1056.9540 331.9
[M+CH3COO]- 1070.9696 337.9
[M+Na-2H]- 1032.9304 318.0
[M]+ 1011.9552 342.2
[M]- 1011.9563 342.2
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.