CID 9544574

Tg(17:0/19:0/20:4)[iso6]

Structural Information

Molecular Formula
C59H106O6
SMILES
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C59H106O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,32,34,40,43,56H,4-15,17-18,20-24,26-27,29-31,33,35-39,41-42,44-55H2,1-3H3/b19-16-,28-25-,34-32-,43-40-/t56-/m1/s1
InChIKey
LOJQREQPZCFPEC-AFBSTAJUSA-N
Compound name
[(2R)-3-heptadecanoyloxy-2-nonadecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

910.79895 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.806226 322.5
[M+Na]+ 933.788168 327.3
[M-H]- 909.791674 306.5
[M+NH4]+ 928.832773 330.5
[M+K]+ 949.762108 336.3
[M+H-H2O]+ 893.796210 322.7
[M+HCOO]- 955.797151 319.4
[M+CH3COO]- 969.812801 319.8
[M+Na-2H]- 931.773616 300.8
[M]+ 910.79840142 324.1
[M]- 910.79949858 324.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.