CID 56970323

(9r,10r)-9,10,17-trihydroxyheptadeca-4,6-diyn-3-one

Structural Information

Molecular Formula
C17H26O4
SMILES
CCC(=O)C#CC#CC[C@H]([C@@H](CCCCCCCO)O)O
InChI
InChI=1S/C17H26O4/c1-2-15(19)11-7-6-9-13-17(21)16(20)12-8-4-3-5-10-14-18/h16-18,20-21H,2-5,8,10,12-14H2,1H3/t16-,17-/m1/s1
InChIKey
LTIDMSJIINYOAX-IAGOWNOFSA-N
Compound name
(9R,10R)-9,10,17-trihydroxyheptadeca-4,6-diyn-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.1831 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.19038 174.7
[M+Na]+ 317.17232 180.8
[M-H]- 293.17582 172.2
[M+NH4]+ 312.21692 183.5
[M+K]+ 333.14626 177.0
[M+H-H2O]+ 277.18036 161.0
[M+HCOO]- 339.18130 178.8
[M+CH3COO]- 353.19695 218.1
[M+Na-2H]- 315.15777 170.7
[M]+ 294.18255 167.3
[M]- 294.18365 167.3
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.