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
8
Annotation Hits

3598
References

4603
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 189.7
[M+Na]+ 426.07150 195.9
[M-H]- 402.07500 195.3
[M+NH4]+ 421.11610 199.3
[M+K]+ 442.04544 192.6
[M+H-H2O]+ 386.07954 182.8
[M+HCOO]- 448.08048 200.2
[M+CH3COO]- 462.09613 221.9
[M+Na-2H]- 424.05695 189.3
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.