CID 461866

Dtxsid80946619

Structural Information

Molecular Formula
C20H18O6
SMILES
C[C@@]12[C@H]([C@H]([C@H](C3=COC(=C31)C(=O)C4=C2C=CC5=C4CCC5=O)O)OC)O
InChI
InChI=1S/C20H18O6/c1-20-11-5-3-8-9(4-6-12(8)21)13(11)16(23)17-14(20)10(7-26-17)15(22)18(25-2)19(20)24/h3,5,7,15,18-19,22,24H,4,6H2,1-2H3/t15-,18-,19-,20-/m0/s1
InChIKey
JZAFRYPNQHUUMQ-KNTRFNDTSA-N
Compound name
(1S,16S,17R,18R)-16,18-dihydroxy-17-methoxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

354.11035 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11763 177.5
[M+Na]+ 377.09957 187.9
[M-H]- 353.10307 183.1
[M+NH4]+ 372.14417 198.3
[M+K]+ 393.07351 183.8
[M+H-H2O]+ 337.10761 173.7
[M+HCOO]- 399.10855 190.0
[M+CH3COO]- 413.12420 188.8
[M+Na-2H]- 375.08502 179.3
[M]+ 354.10980 181.8
[M]- 354.11090 181.8
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.