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]+ 253.107056 154.1
[M+Na]+ 275.088998 161.1
[M-H]- 251.092504 159.7
[M+NH4]+ 270.133603 175.6
[M+K]+ 291.062938 160.1
[M+H-H2O]+ 235.097040 150.7
[M+HCOO]- 297.097981 170.7
[M+CH3COO]- 311.113631 193.6
[M+Na-2H]- 273.074446 154.0
[M]+ 252.09923142 153.9
[M]- 252.10032858 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.