CID 171120891

Omega-linoleoyloxy-cer(t21:0/29:0)

Structural Information

Molecular Formula
C68H131NO6
SMILES
CCCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)O
InChI
InChI=1S/C68H131NO6/c1-3-5-7-9-11-13-15-17-31-35-39-43-47-51-55-59-65(71)68(74)64(63-70)69-66(72)60-56-52-48-44-40-36-33-29-27-25-23-21-19-20-22-24-26-28-30-34-38-42-46-50-54-58-62-75-67(73)61-57-53-49-45-41-37-32-18-16-14-12-10-8-6-4-2/h12,14,18,32,64-65,68,70-71,74H,3-11,13,15-17,19-31,33-63H2,1-2H3,(H,69,72)/b14-12-,32-18-/t64-,65+,68-/m0/s1
InChIKey
CSAOHUNICQIOFL-VELPXWPCSA-N
Compound name
[29-oxo-29-[[(2S,3S,4R)-1,3,4-trihydroxyhenicosan-2-yl]amino]nonacosyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1057.9977 Da
Monoisotopic Mass

26.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1059.0050 351.1
[M+Na]+ 1080.9869 351.2
[M-H]- 1056.9904 331.9
[M+NH4]+ 1076.0315 352.0
[M+K]+ 1096.9609 365.0
[M+H-H2O]+ 1040.9950 346.5
[M+HCOO]- 1102.9959 332.9
[M+CH3COO]- 1117.0116 342.8
[M+Na-2H]- 1078.9724 323.3
[M]+ 1057.9972 349.2
[M]- 1057.9982 349.2
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.