CID 10903619

Aflatoxin m2

Structural Information

Molecular Formula
C17H14O7
SMILES
COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4(CCO5)O
InChI
InChI=1S/C17H14O7/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/h6,16,20H,2-5H2,1H3/t16-,17-/m1/s1
InChIKey
OQLKWHFMUPJCJY-IAGOWNOFSA-N
Compound name
(3R,7R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

18
References

201
Patents

330.07394 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08122 165.8
[M+Na]+ 353.06316 177.4
[M-H]- 329.06666 175.1
[M+NH4]+ 348.10776 186.7
[M+K]+ 369.03710 176.8
[M+H-H2O]+ 313.07120 164.7
[M+HCOO]- 375.07214 181.5
[M+CH3COO]- 389.08779 179.3
[M+Na-2H]- 351.04861 169.7
[M]+ 330.07339 173.3
[M]- 330.07449 173.3
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