CID 171120800

Omega-linoleoyloxy-cer(d19:1(6oh)/29:0)

Structural Information

Molecular Formula
C66H125NO6
SMILES
CCCCCCCCCCCCC[C@H](/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)O
InChI
InChI=1S/C66H125NO6/c1-3-5-7-9-11-13-15-16-29-33-37-41-45-49-53-57-66(72)73-60-54-50-46-42-38-34-31-28-26-24-22-20-18-17-19-21-23-25-27-30-32-36-40-44-48-52-56-65(71)67-63(61-68)64(70)59-58-62(69)55-51-47-43-39-35-14-12-10-8-6-4-2/h11,13,16,29,58-59,62-64,68-70H,3-10,12,14-15,17-28,30-57,60-61H2,1-2H3,(H,67,71)/b13-11-,29-16-,59-58+/t62-,63+,64-/m1/s1
InChIKey
NNXSNJLAKXTBNW-YTHGJXKFSA-N
Compound name
[29-oxo-29-[[(E,2S,3R,6R)-1,3,6-trihydroxynonadec-4-en-2-yl]amino]nonacosyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1027.9507 Da
Monoisotopic Mass

24.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1028.9580 343.4
[M+Na]+ 1050.9399 344.3
[M-H]- 1026.9434 325.7
[M+NH4]+ 1045.9845 344.5
[M+K]+ 1066.9139 356.8
[M+H-H2O]+ 1010.9480 338.9
[M+HCOO]- 1072.9489 326.6
[M+CH3COO]- 1086.9646 337.5
[M+Na-2H]- 1048.9254 316.7
[M]+ 1027.9502 340.9
[M]- 1027.9512 340.9
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.