CID 6476299

(5s,7s,6r)-7-hydroxy-5-methyl-2-oxo-4h,5h,6h,7h,8h,1ah-oxirano[2,3-h]oxecin-6-yl (2e)but-2-enoate

Structural Information

Molecular Formula
C14H18O6
SMILES
C/C=C/C(=O)O[C@@H]1[C@H](COC(=O)C2C(=CC[C@@H]1O)O2)C
InChI
InChI=1S/C14H18O6/c1-3-4-11(16)20-12-8(2)7-18-14(17)13-10(19-13)6-5-9(12)15/h3-4,6,8-9,12-13,15H,5,7H2,1-2H3/b4-3+,10-6?/t8-,9-,12+,13?/m0/s1
InChIKey
KTEPYZIYBFTKDS-SITQDRNUSA-N
Compound name
[(5S,6R,7S)-7-hydroxy-5-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-9-en-6-yl] (E)-but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.11035 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.11763 157.6
[M+Na]+ 305.09957 166.8
[M-H]- 281.10307 160.9
[M+NH4]+ 300.14417 164.9
[M+K]+ 321.07351 167.1
[M+H-H2O]+ 265.10761 155.5
[M+HCOO]- 327.10855 173.0
[M+CH3COO]- 341.12420 196.5
[M+Na-2H]- 303.08502 160.4
[M]+ 282.10980 161.7
[M]- 282.11090 161.7
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

No patent data available for this compound.