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

779
References

2894
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

literature stripe

Patent stripe

patents stripe