CID 171120870

Omega-linoleoyloxy-cer(t16:0/30:0)

Structural Information

Molecular Formula
C64H123NO6
SMILES
CCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)O
InChI
InChI=1S/C64H123NO6/c1-3-5-7-9-11-13-15-16-30-34-37-41-45-49-53-57-63(69)71-58-54-50-46-42-38-35-32-29-27-25-23-21-19-17-18-20-22-24-26-28-31-33-36-40-44-48-52-56-62(68)65-60(59-66)64(70)61(67)55-51-47-43-39-14-12-10-8-6-4-2/h11,13,16,30,60-61,64,66-67,70H,3-10,12,14-15,17-29,31-59H2,1-2H3,(H,65,68)/b13-11-,30-16-/t60-,61+,64-/m0/s1
InChIKey
VILNIXOPPLLOFD-ITRCBENWSA-N
Compound name
[30-oxo-30-[[(2S,3S,4R)-1,3,4-trihydroxyhexadecan-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1001.93506 Da
Monoisotopic Mass

24.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1002.9423 340.8
[M+Na]+ 1024.9243 341.5
[M-H]- 1000.9278 323.0
[M+NH4]+ 1019.9689 341.6
[M+K]+ 1040.8982 353.6
[M+H-H2O]+ 984.93232 336.4
[M+HCOO]- 1046.9333 323.9
[M+CH3COO]- 1060.9489 333.7
[M+Na-2H]- 1022.9097 314.1
[M]+ 1001.9345 338.1
[M]- 1001.9356 338.1
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.