CID 100162

Acetomycin

Structural Information

Molecular Formula
C10H14O5
SMILES
C[C@@H]1[C@@H](OC(=O)[C@]1(C)C(=O)C)OC(=O)C
InChI
InChI=1S/C10H14O5/c1-5-8(14-7(3)12)15-9(13)10(5,4)6(2)11/h5,8H,1-4H3/t5-,8-,10+/m1/s1
InChIKey
OYMZTORLGBISLR-RHFNHBFPSA-N
Compound name
[(2R,3S,4S)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

301
Patents

214.08412 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.09140 140.3
[M+Na]+ 237.07334 149.1
[M-H]- 213.07684 145.1
[M+NH4]+ 232.11794 161.8
[M+K]+ 253.04728 150.3
[M+H-H2O]+ 197.08138 137.2
[M+HCOO]- 259.08232 161.1
[M+CH3COO]- 273.09797 187.1
[M+Na-2H]- 235.05879 142.6
[M]+ 214.08357 144.4
[M]- 214.08467 144.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe