CID 171120878

Omega-linoleoyloxy-cer(t18:1(6oh)/26:0)

Structural Information

Molecular Formula
C62H117NO6
SMILES
CCCCCCCCCCCC[C@H](/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)O
InChI
InChI=1S/C62H117NO6/c1-3-5-7-9-11-13-15-16-26-30-33-37-41-45-49-53-62(68)69-56-50-46-42-38-34-31-28-25-23-21-19-17-18-20-22-24-27-29-32-36-40-44-48-52-61(67)63-59(57-64)60(66)55-54-58(65)51-47-43-39-35-14-12-10-8-6-4-2/h11,13,16,26,54-55,58-60,64-66H,3-10,12,14-15,17-25,27-53,56-57H2,1-2H3,(H,63,67)/b13-11-,26-16-,55-54+/t58-,59+,60-/m1/s1
InChIKey
CRQROSJWYZAAEW-FUYPLSGRSA-N
Compound name
[26-oxo-26-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]hexacosyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

971.88806 Da
Monoisotopic Mass

22.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.89534 332.9
[M+Na]+ 994.87728 334.4
[M-H]- 970.88078 316.6
[M+NH4]+ 989.92188 334.0
[M+K]+ 1010.8512 345.4
[M+H-H2O]+ 954.88532 328.7
[M+HCOO]- 1016.8863 317.5
[M+CH3COO]- 1030.9019 328.2
[M+Na-2H]- 992.86273 307.4
[M]+ 971.88751 329.6
[M]- 971.88861 329.6
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.