CID 171120896

Omega-linoleoyloxy-cer(t22:0/29:0)

Structural Information

Molecular Formula
C69H133NO6
SMILES
CCCCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)O
InChI
InChI=1S/C69H133NO6/c1-3-5-7-9-11-13-15-17-19-33-36-40-44-48-52-56-60-66(72)69(75)65(64-71)70-67(73)61-57-53-49-45-41-37-34-30-28-26-24-22-20-21-23-25-27-29-31-35-39-43-47-51-55-59-63-76-68(74)62-58-54-50-46-42-38-32-18-16-14-12-10-8-6-4-2/h12,14,18,32,65-66,69,71-72,75H,3-11,13,15-17,19-31,33-64H2,1-2H3,(H,70,73)/b14-12-,32-18-/t65-,66+,69-/m0/s1
InChIKey
YSLZOJSWCIUCMN-HMXBEGBLSA-N
Compound name
[29-oxo-29-[[(2S,3S,4R)-1,3,4-trihydroxydocosan-2-yl]amino]nonacosyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1072.0133 Da
Monoisotopic Mass

27.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.0206 353.6
[M+Na]+ 1095.0025 353.6
[M-H]- 1071.0060 334.1
[M+NH4]+ 1090.0471 354.6
[M+K]+ 1110.9765 367.7
[M+H-H2O]+ 1055.0106 349.0
[M+HCOO]- 1117.0115 335.1
[M+CH3COO]- 1131.0272 345.0
[M+Na-2H]- 1092.9880 325.5
[M]+ 1072.0128 352.0
[M]- 1072.0138 352.0
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.