PubChemLite - Ochratoxin c (C22H22ClNO6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC(=C3C[C@H](OC(=O)C3=C2O)C)Cl

InChI

InChI=1S/C22H22ClNO6/c1-3-29-21(27)17(10-13-7-5-4-6-8-13)24-20(26)15-11-16(23)14-9-12(2)30-22(28)18(14)19(15)25/h4-8,11-12,17,25H,3,9-10H2,1-2H3,(H,24,26)/t12-,17+/m1/s1

InChIKey

BPZZWRPHVVDAPT-PXAZEXFGSA-N

Compound name

ethyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate

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]+	432.12084	199.1
[M+Na]+	454.10278	204.9
[M-H]-	430.10628	205.7
[M+NH4]+	449.14738	208.3
[M+K]+	470.07672	202.0
[M+H-H2O]+	414.11082	191.6
[M+HCOO]-	476.11176	210.5
[M+CH3COO]-	490.12741	229.1
[M+Na-2H]-	452.08823	198.1
[M]+	431.11301	204.1
[M]-	431.11411	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.12084

199.1

[M+Na]+

454.10278

204.9

[M-H]-

430.10628

205.7

[M+NH4]+

449.14738

208.3

[M+K]+

470.07672

202.0

[M+H-H2O]+

414.11082

191.6

[M+HCOO]-

476.11176

210.5

[M+CH3COO]-

490.12741

229.1

[M+Na-2H]-

452.08823

198.1

[M]+

431.11301

204.1

[M]-

431.11411

204.1

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

Ochratoxin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe