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]+ 187.06011 135.1
[M+Na]+ 209.04205 143.8
[M-H]- 185.04555 136.7
[M+NH4]+ 204.08665 157.4
[M+K]+ 225.01599 142.7
[M+H-H2O]+ 169.05009 131.7
[M+HCOO]- 231.05103 156.7
[M+CH3COO]- 245.06668 174.2
[M+Na-2H]- 207.02750 138.8
[M]+ 186.05228 136.4
[M]- 186.05338 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.