CID 171120897

Omega-linoleoyloxy-cer(t22:0/30:0)

Structural Information

Molecular Formula
C70H135NO6
SMILES
CCCCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)O
InChI
InChI=1S/C70H135NO6/c1-3-5-7-9-11-13-15-17-19-34-37-41-45-49-53-57-61-67(73)70(76)66(65-72)71-68(74)62-58-54-50-46-42-38-35-31-29-27-25-23-21-20-22-24-26-28-30-32-36-40-44-48-52-56-60-64-77-69(75)63-59-55-51-47-43-39-33-18-16-14-12-10-8-6-4-2/h12,14,18,33,66-67,70,72-73,76H,3-11,13,15-17,19-32,34-65H2,1-2H3,(H,71,74)/b14-12-,33-18-/t66-,67+,70-/m0/s1
InChIKey
PNAOXOFHHABBRH-QBRYOITOSA-N
Compound name
[30-oxo-30-[[(2S,3S,4R)-1,3,4-trihydroxydocosan-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1086.0289 Da
Monoisotopic Mass

27.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1087.0362 356.1
[M+Na]+ 1109.0181 355.9
[M-H]- 1085.0216 336.2
[M+NH4]+ 1104.0627 357.1
[M+K]+ 1124.9921 370.5
[M+H-H2O]+ 1069.0262 351.4
[M+HCOO]- 1131.0271 337.3
[M+CH3COO]- 1145.0428 347.2
[M+Na-2H]- 1107.0036 327.7
[M]+ 1086.0284 354.7
[M]- 1086.0294 354.7
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.