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 161.9
[M+Na]+ 323.08898 172.4
[M-H]- 299.09248 172.0
[M+NH4]+ 318.13358 182.8
[M+K]+ 339.06292 171.8
[M+H-H2O]+ 283.09702 160.3
[M+HCOO]- 345.09796 179.0
[M+CH3COO]- 359.11361 175.7
[M+Na-2H]- 321.07443 164.7
[M]+ 300.09921 168.1
[M]- 300.10031 168.1
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.