CID 72201058

Asperline

Structural Information

Molecular Formula
C10H12O5
SMILES
CC1C(O1)[C@@H]2[C@@H](C=CC(=O)O2)OC(=O)C
InChI
InChI=1S/C10H12O5/c1-5-9(13-5)10-7(14-6(2)11)3-4-8(12)15-10/h3-5,7,9-10H,1-2H3/t5?,7-,9?,10+/m1/s1
InChIKey
SPKNARKFCOPTSY-HYPCCMLGSA-N
Compound name
[(2S,3R)-2-(3-methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

374
Patents

212.06847 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07575 143.9
[M+Na]+ 235.05769 153.9
[M-H]- 211.06119 153.4
[M+NH4]+ 230.10229 155.8
[M+K]+ 251.03163 154.8
[M+H-H2O]+ 195.06573 137.4
[M+HCOO]- 257.06667 163.9
[M+CH3COO]- 271.08232 189.4
[M+Na-2H]- 233.04314 148.9
[M]+ 212.06792 150.3
[M]- 212.06902 150.3
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

patents stripe