CID 171120880

Omega-linoleoyloxy-cer(t18:1(6oh)/28:0)

Structural Information

Molecular Formula
C64H121NO6
SMILES
CCCCCCCCCCCC[C@H](/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)O
InChI
InChI=1S/C64H121NO6/c1-3-5-7-9-11-13-15-16-28-32-35-39-43-47-51-55-64(70)71-58-52-48-44-40-36-33-30-27-25-23-21-19-17-18-20-22-24-26-29-31-34-38-42-46-50-54-63(69)65-61(59-66)62(68)57-56-60(67)53-49-45-41-37-14-12-10-8-6-4-2/h11,13,16,28,56-57,60-62,66-68H,3-10,12,14-15,17-27,29-55,58-59H2,1-2H3,(H,65,69)/b13-11-,28-16-,57-56+/t60-,61+,62-/m1/s1
InChIKey
HEHWVCKDWVEEHY-QHQKGLNDSA-N
Compound name
[28-oxo-28-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]octacosyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

999.9194 Da
Monoisotopic Mass

23.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.9267 338.2
[M+Na]+ 1022.9086 339.4
[M-H]- 998.91212 321.2
[M+NH4]+ 1017.9532 339.3
[M+K]+ 1038.8826 351.2
[M+H-H2O]+ 982.91666 333.9
[M+HCOO]- 1044.9176 322.1
[M+CH3COO]- 1058.9333 332.9
[M+Na-2H]- 1020.8941 312.1
[M]+ 999.91885 335.3
[M]- 999.91995 335.3
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.