Azatoxin (C21H20N2O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)[C@@H]2C3=C(C[C@@H]4N2C(=O)OC4)C5=CC=CC=C5N3

InChI

InChI=1S/C21H20N2O5/c1-26-16-7-11(8-17(27-2)20(16)24)19-18-14(9-12-10-28-21(25)23(12)19)13-5-3-4-6-15(13)22-18/h3-8,12,19,22,24H,9-10H2,1-2H3/t12-,19+/m0/s1

InChIKey

MIXLRUYCYZPSOQ-HXPMCKFVSA-N

Compound name

(10R,15S)-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one

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]+	381.144476	187.4
[M+Na]+	403.126418	197.3
[M-H]-	379.129924	193.7
[M+NH4]+	398.171023	200.8
[M+K]+	419.100358	192.7
[M+H-H2O]+	363.134460	180.2
[M+HCOO]-	425.135401	201.4
[M+CH3COO]-	439.151051	197.5
[M+Na-2H]-	401.111866	187.5
[M]+	380.13665142	191.2
[M]-	380.13774858	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.144476

187.4

[M+Na]+

403.126418

197.3

[M-H]-

379.129924

193.7

[M+NH4]+

398.171023

200.8

[M+K]+

419.100358

192.7

[M+H-H2O]+

363.134460

180.2

[M+HCOO]-

425.135401

201.4

[M+CH3COO]-

439.151051

197.5

[M+Na-2H]-

401.111866

187.5

[M]+

380.13665142

191.2

[M]-

380.13774858

191.2

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

Azatoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe