CID 131760451

1-vaccenoyl-2-docosapentaenoyl-3-stearidonoyl-glycerol

Structural Information

Molecular Formula
C61H98O6
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C61H98O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h7-8,10-11,16-17,19-21,24-26,28,30-32,37-38,40-41,58H,4-6,9,12-15,18,22-23,27,29,33-36,39,42-57H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21-,28-25-,31-30-,32-26-,40-37-,41-38-/t58-/m1/s1
InChIKey
NQANYRAXUXMPFH-JFUBCGCESA-N
Compound name
[(2S)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

926.7363 Da
Monoisotopic Mass

19.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.74358 318.2
[M+Na]+ 949.72552 326.3
[M-H]- 925.72902 306.4
[M+NH4]+ 944.77012 328.0
[M+K]+ 965.69946 333.2
[M+H-H2O]+ 909.73356 318.4
[M+HCOO]- 971.73450 319.4
[M+CH3COO]- 985.75015 318.8
[M+Na-2H]- 947.71097 298.6
[M]+ 926.73575 318.7
[M]- 926.73685 318.7
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.