CID 6482410

4(5)-.alpha.-epoxy-4,5-dihydrosantonin

Structural Information

Molecular Formula
C14H16O4
SMILES
C[C@H]1[C@@H]2CC[C@]3(C4C(O4)C(=O)C=C3[C@H]2OC1=O)C
InChI
InChI=1S/C14H16O4/c1-6-7-3-4-14(2)8(10(7)18-13(6)16)5-9(15)11-12(14)17-11/h5-7,10-12H,3-4H2,1-2H3/t6-,7-,10-,11?,12?,14+/m0/s1
InChIKey
DBTACQHYMNCHJU-HMASDEEXSA-N
Compound name
(2S,5S,6S,9R)-5,9-dimethyl-3,11-dioxatetracyclo[7.5.0.02,6.010,12]tetradec-1(14)-ene-4,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

248.10486 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.112136 154.5
[M+Na]+ 271.094078 166.2
[M-H]- 247.097584 162.7
[M+NH4]+ 266.138683 171.6
[M+K]+ 287.068018 164.3
[M+H-H2O]+ 231.102120 150.2
[M+HCOO]- 293.103061 168.0
[M+CH3COO]- 307.118711 167.4
[M+Na-2H]- 269.079526 159.7
[M]+ 248.10431142 159.1
[M]- 248.10540858 159.1
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