CID 131756393

Schembl31222731

Structural Information

Molecular Formula
C59H96O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C59H96O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h7-8,10-11,16-17,19-20,25-26,28,30,32,35-36,39,41,44,56H,4-6,9,12-15,18,21-24,27,29,31,33-34,37-38,40,42-43,45-55H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,30-26-,35-32-,39-36-,44-41-/t56-/m1/s1
InChIKey
HQMVQKBESXYEOV-RDXPTAAPSA-N
Compound name
[(2S)-1-octadecanoyloxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

900.7207 Da
Monoisotopic Mass

19.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.72798 314.0
[M+Na]+ 923.70992 321.8
[M-H]- 899.71342 302.1
[M+NH4]+ 918.75452 323.6
[M+K]+ 939.68386 328.4
[M+H-H2O]+ 883.71796 314.3
[M+HCOO]- 945.71890 315.0
[M+CH3COO]- 959.73455 314.9
[M+Na-2H]- 921.69537 294.6
[M]+ 900.72015 314.5
[M]- 900.72125 314.5
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

patents stripe