PubChemLite - Deoxynivalenol (C15H20O6)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO

InChI

InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1

InChIKey

LINOMUASTDIRTM-QGRHZQQGSA-N

Compound name

(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-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]+	297.13326	162.3
[M+Na]+	319.11520	173.1
[M-H]-	295.11870	167.5
[M+NH4]+	314.15980	178.9
[M+K]+	335.08914	172.1
[M+H-H2O]+	279.12324	160.2
[M+HCOO]-	341.12418	170.7
[M+CH3COO]-	355.13983	173.5
[M+Na-2H]-	317.10065	168.9
[M]+	296.12543	167.5
[M]-	296.12653	167.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

297.13326

162.3

[M+Na]+

319.11520

173.1

[M-H]-

295.11870

167.5

[M+NH4]+

314.15980

178.9

[M+K]+

335.08914

172.1

[M+H-H2O]+

279.12324

160.2

[M+HCOO]-

341.12418

170.7

[M+CH3COO]-

355.13983

173.5

[M+Na-2H]-

317.10065

168.9

[M]+

296.12543

167.5

[M]-

296.12653

167.5

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

Deoxynivalenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe