CID 455259

Chembl134252

Structural Information

Molecular Formula
C25H22O4
SMILES
C[C@@H]1C(=CC2=C3C(=C4C(=C2O1)C=CC(O4)(C)C)C(=CC(=O)O3)C5=CC=CC=C5)C
InChI
InChI=1S/C25H22O4/c1-14-12-19-22(27-15(14)2)17-10-11-25(3,4)29-24(17)21-18(13-20(26)28-23(19)21)16-8-6-5-7-9-16/h5-13,15H,1-4H3/t15-/m1/s1
InChIKey
YZCOPLIKCIKRCM-OAHLLOKOSA-N
Compound name
(16R)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,17-hexaen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.1518 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.15908 195.3
[M+Na]+ 409.14102 206.8
[M-H]- 385.14452 207.3
[M+NH4]+ 404.18562 208.2
[M+K]+ 425.11496 204.9
[M+H-H2O]+ 369.14906 184.5
[M+HCOO]- 431.15000 209.5
[M+CH3COO]- 445.16565 206.5
[M+Na-2H]- 407.12647 201.2
[M]+ 386.15125 200.7
[M]- 386.15235 200.7
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.