CID 15558498

Aflatoxin m1

Structural Information

Molecular Formula
C17H12O7
SMILES
COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4(C=CO5)O
InChI
InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1
InChIKey
MJBWDEQAUQTVKK-IAGOWNOFSA-N
Compound name
(3R,7R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

787
References

2389
Patents

328.0583 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.06558 164.8
[M+Na]+ 351.04752 177.4
[M-H]- 327.05102 174.7
[M+NH4]+ 346.09212 185.9
[M+K]+ 367.02146 176.8
[M+H-H2O]+ 311.05556 163.7
[M+HCOO]- 373.05650 182.0
[M+CH3COO]- 387.07215 178.9
[M+Na-2H]- 349.03297 169.6
[M]+ 328.05775 173.8
[M]- 328.05885 173.8
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.