CID 44257635

Tephrodin

Structural Information

Molecular Formula
C25H22O8
SMILES
CC(=O)O[C@]12[C@H](COC3=CC(=C4C(=O)C=C(OC4=C31)C5=CC=CC=C5)OC)OC(C2=O)(C)C
InChI
InChI=1S/C25H22O8/c1-13(26)32-25-19(33-24(2,3)23(25)28)12-30-18-11-17(29-4)20-15(27)10-16(31-22(20)21(18)25)14-8-6-5-7-9-14/h5-11,19H,12H2,1-4H3/t19-,25+/m0/s1
InChIKey
WIYBTPVLDULURO-UQBPGWFLSA-N
Compound name
[(13S,17S)-8-methoxy-15,15-dimethyl-6,16-dioxo-4-phenyl-3,11,14-trioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1,4,7,9-tetraen-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.13147 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.13875 201.4
[M+Na]+ 473.12069 212.1
[M-H]- 449.12419 213.5
[M+NH4]+ 468.16529 215.0
[M+K]+ 489.09463 212.9
[M+H-H2O]+ 433.12873 193.5
[M+HCOO]- 495.12967 214.9
[M+CH3COO]- 509.14532 212.4
[M+Na-2H]- 471.10614 205.8
[M]+ 450.13092 210.9
[M]- 450.13202 210.9
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.