CID 11108083

Virol a

Structural Information

Molecular Formula
C17H24O2
SMILES
CCCCC[C@@H](/C=C/C=C/C#CC#CCCCO)O
InChI
InChI=1S/C17H24O2/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18/h7,9,12,15,17-19H,2-3,10-11,13-14,16H2,1H3/b9-7+,15-12+/t17-/m0/s1
InChIKey
UYZBGAFJAALREV-WHLLTAFYSA-N
Compound name
(8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

260.17764 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.18492 169.2
[M+Na]+ 283.16686 176.6
[M-H]- 259.17036 167.8
[M+NH4]+ 278.21146 179.8
[M+K]+ 299.14080 171.2
[M+H-H2O]+ 243.17490 155.7
[M+HCOO]- 305.17584 175.5
[M+CH3COO]- 319.19149 214.7
[M+Na-2H]- 281.15231 167.3
[M]+ 260.17709 161.7
[M]- 260.17819 161.7
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