CID 11778432

4,6-heptadecadiyne-3,9,10-triol

Structural Information

Molecular Formula
C17H28O3
SMILES
CCCCCCCC(C(CC#CC#CC(CC)O)O)O
InChI
InChI=1S/C17H28O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h15-20H,3-7,10,13-14H2,1-2H3
InChIKey
ZEWGSHDZCDJZJF-UHFFFAOYSA-N
Compound name
heptadeca-4,6-diyne-3,9,10-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

12
Patents

280.20386 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.21114 173.0
[M+Na]+ 303.19308 179.0
[M-H]- 279.19658 170.5
[M+NH4]+ 298.23768 182.3
[M+K]+ 319.16702 175.2
[M+H-H2O]+ 263.20112 159.5
[M+HCOO]- 325.20206 176.9
[M+CH3COO]- 339.21771 217.4
[M+Na-2H]- 301.17853 169.1
[M]+ 280.20331 165.2
[M]- 280.20441 165.2
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