CID 124361

Avocettin

Structural Information

Molecular Formula
C15H20O5
SMILES
CC(C)C1CC[C@@]2(CO2)[C@@H]3[C@@H]1C=C(COC3=O)C(=O)O
InChI
InChI=1S/C15H20O5/c1-8(2)10-3-4-15(7-20-15)12-11(10)5-9(13(16)17)6-19-14(12)18/h5,8,10-12H,3-4,6-7H2,1-2H3,(H,16,17)/t10?,11-,12-,15-/m1/s1
InChIKey
JESMSCGUTIEROV-NOFREYILSA-N
Compound name
(5aS,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

280.13107 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13835 163.7
[M+Na]+ 303.12029 173.1
[M+NH4]+ 298.16489 171.6
[M+K]+ 319.09423 170.7
[M-H]- 279.12379 173.1
[M+Na-2H]- 301.10574 168.1
[M]+ 280.13052 168.8
[M]- 280.13162 168.8
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