CID 131759222

Schembl31132062

Structural Information

Molecular Formula
C61H100O6
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C61H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h8,11,15-20,24-27,31,33,37,40,46,49,58H,4-7,9-10,12-14,21-23,28-30,32,34-36,38-39,41-45,47-48,50-57H2,1-3H3/b11-8-,18-15-,19-16-,20-17-,26-24-,27-25-,33-31-,40-37-,49-46-/t58-/m0/s1
InChIKey
KMXSEGUGIVAIKF-VDMLFXDPSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

928.752 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.75928 319.6
[M+Na]+ 951.74122 327.1
[M-H]- 927.74472 307.0
[M+NH4]+ 946.78582 329.2
[M+K]+ 967.71516 334.5
[M+H-H2O]+ 911.74926 319.8
[M+HCOO]- 973.75020 320.0
[M+CH3COO]- 987.76585 319.8
[M+Na-2H]- 949.72667 299.6
[M]+ 928.75145 320.3
[M]- 928.75255 320.3
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