CID 131752287

Triparinarin

Structural Information

Molecular Formula
C57H86O6
SMILES
CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C\C=C\C=C\CC)OC(=O)CCCCCCC/C=C\C=C\C=C\C=C\CC
InChI
InChI=1S/C57H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-30,54H,4-6,31-53H2,1-3H3/b10-7+,11-8+,12-9+,16-13+,17-14+,18-15+,22-19+,23-20+,24-21+,28-25-,29-26+,30-27-
InChIKey
BSOKWTTWQNVYKF-KQWCLDJMSA-N
Compound name
[2-[(9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

866.64246 Da
Monoisotopic Mass

18.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.64974 307.5
[M+Na]+ 889.63168 311.3
[M+NH4]+ 884.67628 309.7
[M+K]+ 905.60562 314.0
[M-H]- 865.63518 297.3
[M+Na-2H]- 887.61713 305.2
[M]+ 866.64191 306.5
[M]- 866.64301 306.5
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