CID 131765832

1-a-linolenoyl-2-osbondoyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C61H104O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C61H104O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)58-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h9,12,16,18-19,21,25,27-28,31-33,37,40,46,49,59H,4-8,10-11,13-15,17,20,22-24,26,29-30,34-36,38-39,41-45,47-48,50-58H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,32-31-,33-27-,40-37-,49-46-/t59-/m1/s1
InChIKey
KHBPAYTVPITEQT-VNONCGEESA-N
Compound name
[(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

916.7884 Da
Monoisotopic Mass

21.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.79568 320.3
[M+Na]+ 939.77762 326.6
[M-H]- 915.78112 303.8
[M+NH4]+ 934.82222 326.8
[M+K]+ 955.75156 334.6
[M+H-H2O]+ 899.78566 319.6
[M+HCOO]- 961.78660 321.5
[M+CH3COO]- 975.80225 320.1
[M+Na-2H]- 937.76307 299.1
[M]+ 916.78785 320.6
[M]- 916.78895 320.6
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.