CID 44222047

Takinolide dimer

Structural Information

Molecular Formula
C34H64O6
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

compound 2d structure
1
Annotation Hits

0
References

1
Patents

568.4703 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

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

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.