CID 13915689

9,10-dihydroxy-(r-(r*,r*))-4,6-heptadecadiyn-3-one

Structural Information

Molecular Formula
C17H26O3
SMILES
CCCCCCCC(C(CC#CC#CC(=O)CC)O)O
InChI
InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h16-17,19-20H,3-7,10,13-14H2,1-2H3
InChIKey
VNLATJUGAZKQEH-UHFFFAOYSA-N
Compound name
9,10-dihydroxyheptadeca-4,6-diyn-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

14
Patents

278.1882 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.19548 171.9
[M+Na]+ 301.17742 178.4
[M-H]- 277.18092 170.3
[M+NH4]+ 296.22202 181.7
[M+K]+ 317.15136 174.6
[M+H-H2O]+ 261.18546 158.2
[M+HCOO]- 323.18640 176.9
[M+CH3COO]- 337.20205 218.4
[M+Na-2H]- 299.16287 168.3
[M]+ 278.18765 164.8
[M]- 278.18875 164.8
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