CID 131754658

Schembl29670614

Structural Information

Molecular Formula
C60H96O6
SMILES
CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/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\CCCCC
InChI
InChI=1S/C60H96O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,30,32,34-36,38,42,44-45,47,57H,4-6,8-9,11-15,18,21-24,29,31,33,37,39-41,43,46,48-56H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,28-26-,32-30-,36-34-,38-35-,45-42-,47-44-/t57-/m0/s1
InChIKey
GSFXTLKEIOKHOV-QHAAEIBJSA-N
Compound name
[(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

912.7207 Da
Monoisotopic Mass

19.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.72798 315.4
[M+Na]+ 935.70992 323.6
[M-H]- 911.71342 304.0
[M+NH4]+ 930.75452 325.3
[M+K]+ 951.68386 330.1
[M+H-H2O]+ 895.71796 315.7
[M+HCOO]- 957.71890 316.9
[M+CH3COO]- 971.73455 316.3
[M+Na-2H]- 933.69537 296.1
[M]+ 912.72015 315.8
[M]- 912.72125 315.8
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