CID 9859172

Asperlin

Structural Information

Molecular Formula
C10H12O5
SMILES
C[C@@H]1[C@H](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-XWPZMVOTSA-N
Compound name
[(2R,3S)-2-[(2S,3R)-3-methyloxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

7696
Patents

212.06847 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.075746 143.9
[M+Na]+ 235.057688 153.9
[M-H]- 211.061194 153.4
[M+NH4]+ 230.102293 155.8
[M+K]+ 251.031628 154.8
[M+H-H2O]+ 195.065730 137.4
[M+HCOO]- 257.066671 163.9
[M+CH3COO]- 271.082321 189.4
[M+Na-2H]- 233.043136 148.9
[M]+ 212.06792142 150.3
[M]- 212.06901858 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

literature stripe

Patent stripe

patents stripe