CID 131763468

Schembl31132069

Structural Information

Molecular Formula
C61H96O6
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C61H96O6/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/h7,10,16-21,25-28,30-33,37-38,40-41,46,49,58H,4-6,8-9,11-15,22-24,29,34-36,39,42-45,47-48,50-57H2,1-3H3/b10-7-,19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27-,40-37-,41-38-,49-46-/t58-/m1/s1
InChIKey
SPIMEOJTVCAROF-NMQLLDOMSA-N
Compound name
[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

924.7207 Da
Monoisotopic Mass

19.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.72798 316.8
[M+Na]+ 947.70992 325.5
[M-H]- 923.71342 305.9
[M+NH4]+ 942.75452 327.0
[M+K]+ 963.68386 331.9
[M+H-H2O]+ 907.71796 317.1
[M+HCOO]- 969.71890 318.8
[M+CH3COO]- 983.73455 317.8
[M+Na-2H]- 945.69537 297.7
[M]+ 924.72015 317.1
[M]- 924.72125 317.1
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