CID 131764016

Tg(20:2n6/16:1(9z)/20:2n6)

Structural Information

Molecular Formula
C59H104O6
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-57(60)63-54-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-28,56H,4-15,18,22-23,29-55H2,1-3H3/b19-16-,20-17-,24-21-,27-25-,28-26-
InChIKey
MKUNLERXNXOALF-BDMHOKOOSA-N
Compound name
[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

908.78326 Da
Monoisotopic Mass

22.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.79054 320.6
[M+Na]+ 931.77248 326.0
[M-H]- 907.77598 305.5
[M+NH4]+ 926.81708 328.9
[M+K]+ 947.74642 334.5
[M+H-H2O]+ 891.78052 320.8
[M+HCOO]- 953.78146 318.3
[M+CH3COO]- 967.79711 318.8
[M+Na-2H]- 929.75793 299.4
[M]+ 908.78271 322.0
[M]- 908.78381 322.0
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