CID 164842

Tetrahydrodeoxoaflatoxin b1

Structural Information

Molecular Formula
C17H16O5
SMILES
COC1=C2C3=C(CCC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1
InChI
InChI=1S/C17H16O5/c1-19-11-7-12-14(10-5-6-20-17(10)21-12)15-13(11)8-3-2-4-9(8)16(18)22-15/h7,10,17H,2-6H2,1H3/t10-,17+/m0/s1
InChIKey
QXRAODUQDRHZQC-DYZYQPBXSA-N
Compound name
(3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraen-18-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.09976 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10704 162.0
[M+Na]+ 323.08898 174.0
[M+NH4]+ 318.13358 171.6
[M+K]+ 339.06292 174.6
[M-H]- 299.09248 168.1
[M+Na-2H]- 321.07443 161.2
[M]+ 300.09921 165.5
[M]- 300.10031 165.5
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.