CID 131757761

1-behenoyl-2-eicsoatetraenoyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C63H116O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H116O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,36,39,61H,4-7,9-10,12-16,18-19,21-25,27-28,30-35,37-38,40-60H2,1-3H3/b11-8-,20-17-,29-26-,39-36-/t61-/m1/s1
InChIKey
YDNSSVJJLZBKEO-KYKVNZHESA-N
Compound name
[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

952.88226 Da
Monoisotopic Mass

25.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.88954 333.6
[M+Na]+ 975.87148 337.1
[M-H]- 951.87498 313.1
[M+NH4]+ 970.91608 338.9
[M+K]+ 991.84542 347.8
[M+H-H2O]+ 935.87952 332.6
[M+HCOO]- 997.88046 330.7
[M+CH3COO]- 1011.8961 328.8
[M+Na-2H]- 973.85693 309.7
[M]+ 952.88171 335.0
[M]- 952.88281 335.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.