CID 171120771

Omega-linoleoyloxy-cer(d18:0/26:0)

Structural Information

Molecular Formula
C62H119NO5
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C62H119NO5/c1-3-5-7-9-11-13-15-17-27-32-36-40-44-48-52-56-62(67)68-57-53-49-45-41-37-33-29-26-24-22-20-18-19-21-23-25-28-31-35-39-43-47-51-55-61(66)63-59(58-64)60(65)54-50-46-42-38-34-30-16-14-12-10-8-6-4-2/h11,13,17,27,59-60,64-65H,3-10,12,14-16,18-26,28-58H2,1-2H3,(H,63,66)/b13-11-,27-17-/t59-,60+/m0/s1
InChIKey
MLDOXBSOHLNXHQ-POPVMEIXSA-N
Compound name
[26-[[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]amino]-26-oxohexacosyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

957.9088 Da
Monoisotopic Mass

24.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.91608 336.5
[M+Na]+ 980.89802 338.4
[M-H]- 956.90152 317.6
[M+NH4]+ 975.94262 337.2
[M+K]+ 996.87196 349.3
[M+H-H2O]+ 940.90606 332.6
[M+HCOO]- 1002.9070 324.3
[M+CH3COO]- 1016.9227 329.4
[M+Na-2H]- 978.88347 310.6
[M]+ 957.90825 333.7
[M]- 957.90935 333.7
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.