PubChemLite - Tr-2 mycotoxin (C22H27N3O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C[C@H]1C2=C([C@@H]([C@@]3(N1C(=O)[C@@H]4CCCN4C3=O)O)O)C5=C(N2)C=C(C=C5)OC)O

InChI

InChI=1S/C22H27N3O6/c1-21(2,29)10-15-17-16(12-7-6-11(31-3)9-13(12)23-17)18(26)22(30)20(28)24-8-4-5-14(24)19(27)25(15)22/h6-7,9,14-15,18,23,26,29-30H,4-5,8,10H2,1-3H3/t14-,15-,18-,22+/m0/s1

InChIKey

PIWNJAZCHHBADQ-MECALSEWSA-N

Compound name

(1R,2S,12S,15S)-1,2-dihydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione

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]+	430.19725	201.6
[M+Na]+	452.17919	209.7
[M+NH4]+	447.22379	207.2
[M+K]+	468.15313	208.6
[M-H]-	428.18269	198.9
[M+Na-2H]-	450.16464	198.7
[M]+	429.18942	201.6
[M]-	429.19052	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.19725

201.6

[M+Na]+

452.17919

209.7

[M+NH4]+

447.22379

207.2

[M+K]+

468.15313

208.6

[M-H]-

428.18269

198.9

[M+Na-2H]-

450.16464

198.7

[M]+

429.18942

201.6

[M]-

429.19052

201.6

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

Tr-2 mycotoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe