CID 176513877

Flosculin a

Structural Information

Molecular Formula
C15H13ClO5
SMILES
CC#CC#C/C=C/1\C(C(C2(O1)C(C=CO2)OC(=O)C)O)Cl
InChI
InChI=1S/C15H13ClO5/c1-3-4-5-6-7-11-13(16)14(18)15(21-11)12(8-9-19-15)20-10(2)17/h7-9,12-14,18H,1-2H3/b11-7+
InChIKey
OMTKEJWBQVTEHK-YRNVUSSQSA-N
Compound name
[(2E)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.04517 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.05245 168.8
[M+Na]+ 331.03439 181.7
[M-H]- 307.03789 172.1
[M+NH4]+ 326.07899 181.1
[M+K]+ 347.00833 173.5
[M+H-H2O]+ 291.04243 156.3
[M+HCOO]- 353.04337 172.7
[M+CH3COO]- 367.05902 216.9
[M+Na-2H]- 329.01984 167.4
[M]+ 308.04462 163.1
[M]- 308.04572 163.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.