CID 196784

Hexatroxanone

Structural Information

Molecular Formula
C23H22O4
SMILES
C1CCC2(CC1)OC3C(=O)C(=CC3(OO2)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C23H22O4/c24-20-19(17-10-4-1-5-11-17)16-23(18-12-6-2-7-13-18)21(20)25-22(26-27-23)14-8-3-9-15-22/h1-2,4-7,10-13,16,21H,3,8-9,14-15H2
InChIKey
VWFPUOYWYFLBNX-UHFFFAOYSA-N
Compound name
6,7a-diphenylspiro[4aH-cyclopenta[e][1,2,4]trioxine-3,1'-cyclohexane]-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

362.1518 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.15908 185.4
[M+Na]+ 385.14102 191.3
[M-H]- 361.14452 198.8
[M+NH4]+ 380.18562 199.6
[M+K]+ 401.11496 190.0
[M+H-H2O]+ 345.14906 176.0
[M+HCOO]- 407.15000 199.2
[M+CH3COO]- 421.16565 195.5
[M+Na-2H]- 383.12647 189.5
[M]+ 362.15125 182.1
[M]- 362.15235 182.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.