CID 131761212

Tg(20:1(11z)/16:1(9z)/18:3(9z,12z,15z))

Structural Information

Molecular Formula
C57H100O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCCCC
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/h8,11,17,20-21,24-27,29,54H,4-7,9-10,12-16,18-19,22-23,28,30-53H2,1-3H3/b11-8-,20-17-,24-21-,27-25-,29-26-/t54-/m1/s1
InChIKey
HLXCIVKTQOCSJO-VOFAGOTGSA-N
Compound name
[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-icos-11-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

880.752 Da
Monoisotopic Mass

21.0
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

patents stripe