CID 56937798

1-tridecanoyl-2-(6z,9z,12z,15z-octadecatetraenoyl)-3-(5z,8z,11z,14z,17z-eicosapentaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C54H86O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C54H86O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-26,28-30,33,35-36,38,51H,4-6,9,12-15,18,21-23,27,31-32,34,37,39-50H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,28-25-,30-29-,36-33-,38-35-/t51-/m1/s1
InChIKey
KSXFICVDMKYTAK-BNXZRFBJSA-N
Compound name
[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

830.64246 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.64974 299.5
[M+Na]+ 853.63168 308.1
[M-H]- 829.63518 289.5
[M+NH4]+ 848.67628 309.2
[M+K]+ 869.60562 312.7
[M+H-H2O]+ 813.63972 300.3
[M+HCOO]- 875.64066 302.4
[M+CH3COO]- 889.65631 302.1
[M+Na-2H]- 851.61713 281.9
[M]+ 830.64191 299.4
[M]- 830.64301 299.4
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.