CID 168136

Nardosinone

Structural Information

Molecular Formula
C15H22O3
SMILES
C[C@@H]1CCC=C2[C@]1([C@H]3[C@@H](CC2=O)OOC3(C)C)C
InChI
InChI=1S/C15H22O3/c1-9-6-5-7-10-11(16)8-12-13(15(9,10)4)14(2,3)18-17-12/h7,9,12-13H,5-6,8H2,1-4H3/t9-,12-,13+,15+/m1/s1
InChIKey
KXGHHSIMRWPVQM-JWFUOXDNSA-N
Compound name
(3aR,9R,9aR,9bS)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

72
Patents

250.15689 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 154.6
[M+Na]+ 273.14611 163.2
[M-H]- 249.14961 161.1
[M+NH4]+ 268.19071 177.6
[M+K]+ 289.12005 162.4
[M+H-H2O]+ 233.15415 150.5
[M+HCOO]- 295.15509 169.1
[M+CH3COO]- 309.17074 195.8
[M+Na-2H]- 271.13156 159.7
[M]+ 250.15634 154.8
[M]- 250.15744 154.8
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