CID 13892741

Quadrone

Structural Information

Molecular Formula
C15H20O3
SMILES
CC1(C[C@@]23[C@H]4CC[C@@H]1[C@H]2CC(=O)[C@@H]3COC4=O)C
InChI
InChI=1S/C15H20O3/c1-14(2)7-15-9-4-3-8(14)10(15)5-12(16)11(15)6-18-13(9)17/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11+,15-/m1/s1
InChIKey
BBIDMUQZCCGABN-DWJWARBKSA-N
Compound name
(1R,2R,5S,9R,12R)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

248.14125 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 156.0
[M+Na]+ 271.13047 164.8
[M+NH4]+ 266.17507 168.4
[M+K]+ 287.10441 159.0
[M-H]- 247.13397 158.5
[M+Na-2H]- 269.11592 157.3
[M]+ 248.14070 158.1
[M]- 248.14180 158.1
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