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

literature stripe

Patent stripe

patents stripe