CID 198727

Palasonin

Structural Information

Molecular Formula
C9H10O4
SMILES
C[C@]12[C@@H]3CC[C@H]([C@H]1C(=O)OC2=O)O3
InChI
InChI=1S/C9H10O4/c1-9-5-3-2-4(12-5)6(9)7(10)13-8(9)11/h4-6H,2-3H2,1H3/t4-,5+,6+,9+/m1/s1
InChIKey
RJXMWQSSXZMNIT-OLHMAJIHSA-N
Compound name
(1S,2R,6S,7R)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

182.0579 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.06518 134.2
[M+Na]+ 205.04712 144.5
[M-H]- 181.05062 140.0
[M+NH4]+ 200.09172 161.6
[M+K]+ 221.02106 144.6
[M+H-H2O]+ 165.05516 133.6
[M+HCOO]- 227.05610 153.8
[M+CH3COO]- 241.07175 149.4
[M+Na-2H]- 203.03257 139.3
[M]+ 182.05735 137.3
[M]- 182.05845 137.3
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