CID 131759934

Tg(18:1(11z)/16:0/20:4(8z,11z,14z,17z))

Structural Information

Molecular Formula
C57H100O6
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25,27,30,33,54H,4-6,8-9,11-15,17-18,21-22,24,26,28-29,31-32,34-53H2,1-3H3/b10-7-,19-16-,23-20-,27-25-,33-30-/t54-/m0/s1
InChIKey
NBXZHICDXWJXHJ-DOECFCCQSA-N
Compound name
[(2S)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

880.752 Da
Monoisotopic Mass

21.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.75928 314.8
[M+Na]+ 903.74122 320.6
[M-H]- 879.74472 300.4
[M+NH4]+ 898.78582 323.2
[M+K]+ 919.71516 328.3
[M+H-H2O]+ 863.74926 315.2
[M+HCOO]- 925.75020 313.2
[M+CH3COO]- 939.76585 313.9
[M+Na-2H]- 901.72667 294.3
[M]+ 880.75145 315.9
[M]- 880.75255 315.9
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

No patent data available for this compound.