CID 131756673

Tg(20:0/16:1(9z)/18:1(9z))

Structural Information

Molecular Formula
C57H106O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C57H106O6/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/h21,24,26,29,54H,4-20,22-23,25,27-28,30-53H2,1-3H3/b24-21-,29-26-/t54-/m1/s1
InChIKey
BHCUSYHEKPJLTF-OMJPTUBSSA-N
Compound name
[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

886.79895 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.80623 326.3
[M+Na]+ 909.78817 325.6
[M+NH4]+ 904.83277 328.3
[M+K]+ 925.76211 329.6
[M-H]- 885.79167 308.3
[M+Na-2H]- 907.77362 319.8
[M]+ 886.79840 322.4
[M]- 886.79950 322.4
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.