CID 49767003

Nsc620533

Structural Information

Molecular Formula
C13H16O5
SMILES
CC(=O)O[C@H]1CC2CCC[C@H]2[C@@H]3C1C(=O)OC3=O
InChI
InChI=1S/C13H16O5/c1-6(14)17-9-5-7-3-2-4-8(7)10-11(9)13(16)18-12(10)15/h7-11H,2-5H2,1H3/t7?,8-,9+,10-,11?/m1/s1
InChIKey
CQPYHQHAMRQDTL-BAUKGFNRSA-N
Compound name
[(4S,8aR,8bR)-1,3-dioxo-4,5,5a,6,7,8,8a,8b-octahydro-3aH-cyclopenta[e][2]benzofuran-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.09978 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10706 154.1
[M+Na]+ 275.08900 161.1
[M-H]- 251.09250 159.7
[M+NH4]+ 270.13360 175.6
[M+K]+ 291.06294 160.1
[M+H-H2O]+ 235.09704 150.7
[M+HCOO]- 297.09798 170.7
[M+CH3COO]- 311.11363 193.6
[M+Na-2H]- 273.07445 154.0
[M]+ 252.09923 153.9
[M]- 252.10033 153.9
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.