CID 131760463

Schembl31132089

Structural Information

Molecular Formula
C61H100O6
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/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/C61H100O6/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/h7,10,16-17,19-21,24-26,28,30-32,37,40,46,49,58H,4-6,8-9,11-15,18,22-23,27,29,33-36,38-39,41-45,47-48,50-57H2,1-3H3/b10-7-,19-16-,20-17-,24-21-,28-25-,31-30-,32-26-,40-37-,49-46-/t58-/m1/s1
InChIKey
UZKQLKRLHIEGIL-SPDXGZJASA-N
Compound name
[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]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

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