CID 171120822

Omega-linoleoyloxy-cer(d20:1/27:0)

Structural Information

Molecular Formula
C65H123NO5
SMILES
CCCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C65H123NO5/c1-3-5-7-9-11-13-15-17-29-33-37-41-45-49-53-57-63(68)62(61-67)66-64(69)58-54-50-46-42-38-34-31-27-25-23-21-19-20-22-24-26-28-32-36-40-44-48-52-56-60-71-65(70)59-55-51-47-43-39-35-30-18-16-14-12-10-8-6-4-2/h12,14,18,30,53,57,62-63,67-68H,3-11,13,15-17,19-29,31-52,54-56,58-61H2,1-2H3,(H,66,69)/b14-12-,30-18-,57-53+/t62-,63+/m0/s1
InChIKey
COJGUGZDOOTUBD-MLFODICUSA-N
Compound name
[27-[[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]amino]-27-oxoheptacosyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

997.9401 Da
Monoisotopic Mass

25.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 998.94738 341.9
[M+Na]+ 1020.9293 344.0
[M-H]- 996.93282 322.8
[M+NH4]+ 1015.9739 342.9
[M+K]+ 1036.9033 355.6
[M+H-H2O]+ 980.93736 337.9
[M+HCOO]- 1042.9383 329.6
[M+CH3COO]- 1056.9540 335.6
[M+Na-2H]- 1018.9148 315.7
[M]+ 997.93955 339.4
[M]- 997.94065 339.4
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.