CID 3044301

Antibiotic sf 1768

Structural Information

Molecular Formula
C8H10O5
SMILES
CC(=O)OC[C@@]1([C@H](C=CC1=O)O)O
InChI
InChI=1S/C8H10O5/c1-5(9)13-4-8(12)6(10)2-3-7(8)11/h2-3,6,10,12H,4H2,1H3/t6-,8-/m0/s1
InChIKey
DVJGIZJCFYOLFM-XPUUQOCRSA-N
Compound name
[(1S,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.05283 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.060106 135.1
[M+Na]+ 209.042048 143.8
[M-H]- 185.045554 136.7
[M+NH4]+ 204.086653 157.4
[M+K]+ 225.015988 142.7
[M+H-H2O]+ 169.050090 131.7
[M+HCOO]- 231.051031 156.7
[M+CH3COO]- 245.066681 174.2
[M+Na-2H]- 207.027496 138.8
[M]+ 186.05228142 136.4
[M]- 186.05337858 136.4
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.