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 152.9
[M+Na]+ 303.12029 158.7
[M-H]- 279.12379 160.7
[M+NH4]+ 298.16489 163.4
[M+K]+ 319.09423 162.8
[M+H-H2O]+ 263.12833 148.4
[M+HCOO]- 325.12927 164.8
[M+CH3COO]- 339.14492 202.1
[M+Na-2H]- 301.10574 156.8
[M]+ 280.13052 152.7
[M]- 280.13162 152.7
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

patents stripe