CID 171120835

Omega-linoleoyloxy-cer(d21:0/32:0)

Structural Information

Molecular Formula
C71H137NO5
SMILES
CCCCCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C71H137NO5/c1-3-5-7-9-11-13-15-17-19-36-39-43-47-51-55-59-63-69(74)68(67-73)72-70(75)64-60-56-52-48-44-40-37-33-31-29-27-25-23-21-20-22-24-26-28-30-32-34-38-42-46-50-54-58-62-66-77-71(76)65-61-57-53-49-45-41-35-18-16-14-12-10-8-6-4-2/h12,14,18,35,68-69,73-74H,3-11,13,15-17,19-34,36-67H2,1-2H3,(H,72,75)/b14-12-,35-18-/t68-,69+/m0/s1
InChIKey
GJGABCOGLIAAMW-OZGFACJDSA-N
Compound name
[32-[[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]amino]-32-oxodotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1084.0497 Da
Monoisotopic Mass

29.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.0570 359.8
[M+Na]+ 1107.0389 360.4
[M-H]- 1083.0424 337.9
[M+NH4]+ 1102.0835 360.7
[M+K]+ 1123.0129 374.9
[M+H-H2O]+ 1067.0470 355.4
[M+HCOO]- 1129.0479 344.8
[M+CH3COO]- 1143.0636 350.0
[M+Na-2H]- 1105.0244 331.3
[M]+ 1084.0492 358.7
[M]- 1084.0502 358.7
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.