CID 44222047

Takinolide dimer

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC[C@@]1(CCCC(=O)O[C@@](CCCC(=O)O1)(CCCCCCCCCCC)CO)CO

InChI

InChI=1S/C34H64O6/c1-3-5-7-9-11-13-15-17-19-25-33(29-35)27-21-23-32(38)40-34(30-36,28-22-24-31(37)39-33)26-20-18-16-14-12-10-8-6-4-2/h35-36H,3-30H2,1-2H3/t33-,34-/m1/s1

InChIKey

OTCVHAIYZWVNGN-KKLWWLSJSA-N

Compound name

(6R,12R)-6,12-bis(hydroxymethyl)-6,12-di(undecyl)-1,7-dioxacyclododecane-2,8-dione

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 1
Patents: 568.4703 Da
Monoisotopic Mass: 10.6
XlogP (predicted)

Profile

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]+	569.47758	246.4
[M+Na]+	591.45952	243.2
[M-H]-	567.46302	242.1
[M+NH4]+	586.50412	247.8
[M+K]+	607.43346	240.6
[M+H-H2O]+	551.46756	242.7
[M+HCOO]-	613.46850	252.3
[M+CH3COO]-	627.48415	247.1
[M+Na-2H]-	589.44497	240.2
[M]+	568.46975	249.5
[M]-	568.47085	249.5

Literature stripe

Patent stripe