CID 107911

Ochratoxin alpha(1-)

Structural Information

Molecular Formula
C11H9ClO5
SMILES
C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)O)Cl
InChI
InChI=1S/C11H9ClO5/c1-4-2-5-7(12)3-6(10(14)15)9(13)8(5)11(16)17-4/h3-4,13H,2H2,1H3,(H,14,15)/t4-/m1/s1
InChIKey
OSFWJKYWJMZKSM-SCSAIBSYSA-N
Compound name
(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

73
Patents

256.01385 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.02113 148.7
[M+Na]+ 279.00307 161.8
[M+NH4]+ 274.04767 155.8
[M+K]+ 294.97701 157.5
[M-H]- 255.00657 150.3
[M+Na-2H]- 276.98852 151.4
[M]+ 256.01330 151.1
[M]- 256.01440 151.1
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