CID 104756

Aflatoxin b1-2,3-oxide

Structural Information

Molecular Formula
C17H12O7
SMILES
COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5[C@@H]6[C@@H](O6)O[C@@H]5OC4=C1
InChI
InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14-,16+,17+/m1/s1
InChIKey
KHBXRZGALJGBPA-IRWJRLHMSA-N
Compound name
(3R,4R,6S,8S)-12-methoxy-5,7,9,20-tetraoxahexacyclo[11.7.0.02,10.03,8.04,6.014,18]icosa-1,10,12,14(18)-tetraene-17,19-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

74
References

50
Patents

328.0583 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.06558 163.0
[M+Na]+ 351.04752 177.5
[M-H]- 327.05102 175.3
[M+NH4]+ 346.09212 177.7
[M+K]+ 367.02146 176.3
[M+H-H2O]+ 311.05556 162.6
[M+HCOO]- 373.05650 176.9
[M+CH3COO]- 387.07215 176.9
[M+Na-2H]- 349.03297 166.8
[M]+ 328.05775 176.0
[M]- 328.05885 176.0
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.