CID 131760388

Schembl31150600

Structural Information

Molecular Formula
C57H92O6
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)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-21,23,25,27-28,30,34,36-37,39,54H,4-6,8,11,13-15,17,22,24,26,29,31-33,35,38,40-53H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,23-20-,28-25-,30-27-,37-34-,39-36-/t54-/m1/s1
InChIKey
MQCHFNUKLQUAHI-OEWRFIMDSA-N
Compound name
[(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

872.6894 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.69668 308.3
[M+Na]+ 895.67862 316.4
[M-H]- 871.68212 297.1
[M+NH4]+ 890.72322 317.9
[M+K]+ 911.65256 322.2
[M+H-H2O]+ 855.68666 308.8
[M+HCOO]- 917.68760 310.0
[M+CH3COO]- 931.70325 309.8
[M+Na-2H]- 893.66407 289.6
[M]+ 872.68885 308.5
[M]- 872.68995 308.5
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