CID 10381613

1,4-naphthalenedione, 6-[2-[(1s,2r,6r)-1,2,6-trimethyl-3-oxocyclohexyl]ethyl]-

Structural Information

Molecular Formula
C21H24O3
SMILES
C[C@@H]1CCC(=O)[C@@H]([C@@]1(C)CCC2=CC3=C(C=C2)C(=O)C=CC3=O)C
InChI
InChI=1S/C21H24O3/c1-13-4-7-18(22)14(2)21(13,3)11-10-15-5-6-16-17(12-15)20(24)9-8-19(16)23/h5-6,8-9,12-14H,4,7,10-11H2,1-3H3/t13-,14+,21+/m1/s1
InChIKey
MASRYVQKFOORHS-YPENRWOSSA-N
Compound name
6-[2-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethyl]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.17255 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.17983 175.4
[M+Na]+ 347.16177 183.4
[M-H]- 323.16527 182.8
[M+NH4]+ 342.20637 193.0
[M+K]+ 363.13571 178.5
[M+H-H2O]+ 307.16981 167.9
[M+HCOO]- 369.17075 192.4
[M+CH3COO]- 383.18640 212.6
[M+Na-2H]- 345.14722 176.0
[M]+ 324.17200 174.7
[M]- 324.17310 174.7
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

No patent data available for this compound.