CID 10088758

Cordiaquinone h

Structural Information

Molecular Formula
C21H26O4
SMILES
C[C@@H]1CC[C@H]([C@@]([C@@]1(C)CCC2=CC3=C(C=C2)C(=O)C=CC3=O)(C)O)O
InChI
InChI=1S/C21H26O4/c1-13-4-9-19(24)21(3,25)20(13,2)11-10-14-5-6-15-16(12-14)18(23)8-7-17(15)22/h5-8,12-13,19,24-25H,4,9-11H2,1-3H3/t13-,19-,20+,21-/m1/s1
InChIKey
NJQYJWPUYFYJJK-NHDXWUKRSA-N
Compound name
6-[2-[(1S,2S,3R,6R)-2,3-dihydroxy-1,2,6-trimethylcyclohexyl]ethyl]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.1831 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.19038 180.3
[M+Na]+ 365.17232 188.1
[M-H]- 341.17582 185.2
[M+NH4]+ 360.21692 197.9
[M+K]+ 381.14626 183.2
[M+H-H2O]+ 325.18036 173.9
[M+HCOO]- 387.18130 194.2
[M+CH3COO]- 401.19695 210.6
[M+Na-2H]- 363.15777 181.6
[M]+ 342.18255 178.8
[M]- 342.18365 178.8
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

No patent data available for this compound.