CID 171120838

Omega-linoleoyloxy-cer(d21:1(6oh)/28:0)

Structural Information

Molecular Formula
C67H127NO6
SMILES
CCCCCCCCCCCCCCC[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/C67H127NO6/c1-3-5-7-9-11-13-15-17-29-34-38-42-46-50-54-58-67(73)74-61-55-51-47-43-39-35-31-28-26-24-22-20-18-19-21-23-25-27-30-33-37-41-45-49-53-57-66(72)68-64(62-69)65(71)60-59-63(70)56-52-48-44-40-36-32-16-14-12-10-8-6-4-2/h11,13,17,29,59-60,63-65,69-71H,3-10,12,14-16,18-28,30-58,61-62H2,1-2H3,(H,68,72)/b13-11-,29-17-,60-59+/t63-,64+,65-/m1/s1
InChIKey
XVSSRCNTZLZSOC-DJIMRRSGSA-N
Compound name
[28-oxo-28-[[(E,2S,3R,6R)-1,3,6-trihydroxyhenicos-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

1041.9663 Da
Monoisotopic Mass

25.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1042.9736 345.9
[M+Na]+ 1064.9555 346.7
[M-H]- 1040.9590 327.9
[M+NH4]+ 1060.0001 347.1
[M+K]+ 1080.9295 359.7
[M+H-H2O]+ 1024.9636 341.4
[M+HCOO]- 1086.9645 328.9
[M+CH3COO]- 1100.9802 339.8
[M+Na-2H]- 1062.9410 318.9
[M]+ 1041.9658 343.6
[M]- 1041.9668 343.6
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.