CID 442530

Ochratoxin a

Structural Information

Molecular Formula
C20H18ClNO6
SMILES
C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl
InChI
InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1
InChIKey
RWQKHEORZBHNRI-BMIGLBTASA-N
Compound name
(2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

3560
References

4158
Patents

403.08228 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.08956 189.9
[M+Na]+ 426.07150 201.5
[M+NH4]+ 421.11610 195.0
[M+K]+ 442.04544 197.1
[M-H]- 402.07500 193.1
[M+Na-2H]- 424.05695 192.8
[M]+ 403.08173 192.4
[M]- 403.08283 192.4
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