CID 9544225

Tg(17:2/18:0/19:0)[iso6]

Structural Information

Molecular Formula
C57H106O6
SMILES
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h15,18,24,27,54H,4-14,16-17,19-23,25-26,28-53H2,1-3H3/b18-15-,27-24-/t54-/m1/s1
InChIKey
KCZCCSIIODYHPM-AHHPSLEFSA-N
Compound name
[(2S)-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] nonadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

886.79895 Da
Monoisotopic Mass

23.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.80623 320.8
[M+Na]+ 909.78817 324.7
[M-H]- 885.79167 303.9
[M+NH4]+ 904.83277 328.2
[M+K]+ 925.76211 333.8
[M+H-H2O]+ 869.79621 321.0
[M+HCOO]- 931.79715 316.6
[M+CH3COO]- 945.81280 316.9
[M+Na-2H]- 907.77362 298.7
[M]+ 886.79840 322.5
[M]- 886.79950 322.5
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.