CID 171120879

Omega-linoleoyloxy-cer(t18:1(6oh)/27:0)

Structural Information

Molecular Formula
C63H119NO6
SMILES
CCCCCCCCCCCC[C@H](/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)O
InChI
InChI=1S/C63H119NO6/c1-3-5-7-9-11-13-15-16-27-31-34-38-42-46-50-54-63(69)70-57-51-47-43-39-35-32-29-26-24-22-20-18-17-19-21-23-25-28-30-33-37-41-45-49-53-62(68)64-60(58-65)61(67)56-55-59(66)52-48-44-40-36-14-12-10-8-6-4-2/h11,13,16,27,55-56,59-61,65-67H,3-10,12,14-15,17-26,28-54,57-58H2,1-2H3,(H,64,68)/b13-11-,27-16-,56-55+/t59-,60+,61-/m1/s1
InChIKey
YFTDFWDHIGULMK-JMLHEGERSA-N
Compound name
[27-oxo-27-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]heptacosyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

985.90375 Da
Monoisotopic Mass

23.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 986.91103 335.5
[M+Na]+ 1008.8930 336.9
[M-H]- 984.89647 318.9
[M+NH4]+ 1003.9376 336.7
[M+K]+ 1024.8669 348.3
[M+H-H2O]+ 968.90101 331.3
[M+HCOO]- 1030.9020 319.8
[M+CH3COO]- 1044.9176 330.6
[M+Na-2H]- 1006.8784 309.8
[M]+ 985.90320 332.5
[M]- 985.90430 332.5
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.