PubChemLite - Ochratoxin b (C20H19NO6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=C(C(=C(C=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)C(=O)O1

InChI

InChI=1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/t11-,15+/m1/s1

InChIKey

DAEYIVCTQUFNTM-ABAIWWIYSA-N

Compound name

(2S)-2-[[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	370.12853	184.5
[M+Na]+	392.11047	194.9
[M+NH4]+	387.15507	189.3
[M+K]+	408.08441	191.2
[M-H]-	368.11397	187.6
[M+Na-2H]-	390.09592	187.5
[M]+	369.12070	186.5
[M]-	369.12180	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.12853

184.5

[M+Na]+

392.11047

194.9

[M+NH4]+

387.15507

189.3

[M+K]+

408.08441

191.2

[M-H]-

368.11397

187.6

[M+Na-2H]-

390.09592

187.5

[M]+

369.12070

186.5

[M]-

369.12180

186.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ochratoxin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe