CID 137628450

4',5-bisdeoxy-dothistromin

Structural Information

Molecular Formula
C18H12O7
SMILES
C1CO[C@H]2[C@@]1(C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=CC=C5O)O
InChI
InChI=1S/C18H12O7/c19-9-3-1-2-7-11(9)15(21)12-8(14(7)20)6-10-13(16(12)22)18(23)4-5-24-17(18)25-10/h1-3,6,17,19,22-23H,4-5H2/t17-,18-/m1/s1
InChIKey
MFMARNFPIVNIHS-QZTJIDSGSA-N
Compound name
(4R,8R)-2,4,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.0583 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.065576 169.6
[M+Na]+ 363.047518 180.8
[M-H]- 339.051024 175.7
[M+NH4]+ 358.092123 188.4
[M+K]+ 379.021458 177.9
[M+H-H2O]+ 323.055560 166.3
[M+HCOO]- 385.056501 182.0
[M+CH3COO]- 399.072151 181.4
[M+Na-2H]- 361.032966 174.0
[M]+ 340.05775142 173.1
[M]- 340.05884858 173.1
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.