CID 131752714

(all-e)-1,8,10-heptadecatriene-4,6-diyne-3,12-diol

Structural Information

Molecular Formula
C17H22O2
SMILES
CCCCCC(/C=C/C=C/C#CC#CC(C=C)O)O
InChI
InChI=1S/C17H22O2/c1-3-5-10-14-17(19)15-12-9-7-6-8-11-13-16(18)4-2/h4,7,9,12,15-19H,2-3,5,10,14H2,1H3/b9-7+,15-12+
InChIKey
ADJNQGJVAJRCCO-KDFHGORWSA-N
Compound name
(8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

258.162 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.16928 171.8
[M+Na]+ 281.15122 179.2
[M-H]- 257.15472 170.4
[M+NH4]+ 276.19582 182.2
[M+K]+ 297.12516 173.6
[M+H-H2O]+ 241.15926 158.3
[M+HCOO]- 303.16020 177.5
[M+CH3COO]- 317.17585 214.7
[M+Na-2H]- 279.13667 168.7
[M]+ 258.16145 163.2
[M]- 258.16255 163.2
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