CID 5287635

8,9-dihydro-9-hydroxy-aflatoxin b1

Structural Information

Molecular Formula
C17H14O7
SMILES
COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5[C@H](CO[C@@H]5OC4=C1)O
InChI
InChI=1S/C17H14O7/c1-21-9-4-10-14(13-8(19)5-22-17(13)23-10)15-12(9)6-2-3-7(18)11(6)16(20)24-15/h4,8,13,17,19H,2-3,5H2,1H3/t8-,13-,17+/m0/s1
InChIKey
GACWFTLPANAFAK-GVLSTKRJSA-N
Compound name
(3R,4R,7R)-4-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

330.07394 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.081216 166.6
[M+Na]+ 353.063158 177.8
[M-H]- 329.066664 176.1
[M+NH4]+ 348.107763 185.8
[M+K]+ 369.037098 177.4
[M+H-H2O]+ 313.071200 165.8
[M+HCOO]- 375.072141 182.3
[M+CH3COO]- 389.087791 180.0
[M+Na-2H]- 351.048606 168.6
[M]+ 330.07339142 174.1
[M]- 330.07448858 174.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe