CID 171120773

Omega-linoleoyloxy-cer(d18:0/29:0)

Structural Information

Molecular Formula
C65H125NO5
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C65H125NO5/c1-3-5-7-9-11-13-15-17-30-35-39-43-47-51-55-59-65(70)71-60-56-52-48-44-40-36-32-29-27-25-23-21-19-18-20-22-24-26-28-31-34-38-42-46-50-54-58-64(69)66-62(61-67)63(68)57-53-49-45-41-37-33-16-14-12-10-8-6-4-2/h11,13,17,30,62-63,67-68H,3-10,12,14-16,18-29,31-61H2,1-2H3,(H,66,69)/b13-11-,30-17-/t62-,63+/m0/s1
InChIKey
UOUBNBYGRYFROV-NBNUWRBFSA-N
Compound name
[29-[[(2S,3R)-1,3-dihydroxyoctadecan-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

999.95575 Da
Monoisotopic Mass

26.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.9630 344.5
[M+Na]+ 1022.9450 346.0
[M-H]- 998.94847 324.6
[M+NH4]+ 1017.9896 345.2
[M+K]+ 1038.9189 358.0
[M+H-H2O]+ 982.95301 340.4
[M+HCOO]- 1044.9540 331.3
[M+CH3COO]- 1058.9696 336.4
[M+Na-2H]- 1020.9304 317.7
[M]+ 999.95520 342.2
[M]- 999.95630 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.