PubChemLite - Triparinarin (C57H86O6)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	867.64974	304.4
[M+Na]+	889.63168	314.3
[M-H]-	865.63518	295.7
[M+NH4]+	884.67628	315.0
[M+K]+	905.60562	318.6
[M+H-H2O]+	849.63972	305.0
[M+HCOO]-	911.64066	308.6
[M+CH3COO]-	925.65631	306.6
[M+Na-2H]-	887.61713	287.1
[M]+	866.64191	304.0
[M]-	866.64301	304.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

867.64974

304.4

[M+Na]+

889.63168

314.3

[M-H]-

865.63518

295.7

[M+NH4]+

884.67628

315.0

[M+K]+

905.60562

318.6

[M+H-H2O]+

849.63972

305.0

[M+HCOO]-

911.64066

308.6

[M+CH3COO]-

925.65631

306.6

[M+Na-2H]-

887.61713

287.1

[M]+

866.64191

304.0

[M]-

866.64301

304.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Triparinarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe