CID 44138864

Dihydrooenanthotoxin

Structural Information

Molecular Formula
C17H24O2
SMILES
CCC[C@H](CC/C=C/C=C/C#CC#CCCCO)O
InChI
InChI=1S/C17H24O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,17-19H,2,11-16H2,1H3/b6-4+,10-8+/t17-/m1/s1
InChIKey
SZYKBBPFQKNSPD-NNRSTCLESA-N
Compound name
(8E,10E,14R)-heptadeca-8,10-dien-4,6-diyne-1,14-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

260.17764 Da
Monoisotopic Mass

3.6
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