PubChemLite - Deepoxy-deoxynivalenol (C15H20O5)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H](C3=C)O2)O)C)CO

InChI

InChI=1S/C15H20O5/c1-7-4-10-15(6-16,13(19)11(7)18)14(3)5-9(17)12(20-10)8(14)2/h4,9-10,12-13,16-17,19H,2,5-6H2,1,3H3/t9-,10-,12+,13-,14+,15-/m1/s1

InChIKey

ZACLXWTWERGCLX-MDUHGFIHSA-N

Compound name

(1S,2R,3S,7R,9S,10R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-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]+	281.13835	160.7
[M+Na]+	303.12029	170.0
[M-H]-	279.12379	161.5
[M+NH4]+	298.16489	182.6
[M+K]+	319.09423	166.3
[M+H-H2O]+	263.12833	158.3
[M+HCOO]-	325.12927	171.5
[M+CH3COO]-	339.14492	196.2
[M+Na-2H]-	301.10574	164.4
[M]+	280.13052	160.2
[M]-	280.13162	160.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

281.13835

160.7

[M+Na]+

303.12029

170.0

[M-H]-

279.12379

161.5

[M+NH4]+

298.16489

182.6

[M+K]+

319.09423

166.3

[M+H-H2O]+

263.12833

158.3

[M+HCOO]-

325.12927

171.5

[M+CH3COO]-

339.14492

196.2

[M+Na-2H]-

301.10574

164.4

[M]+

280.13052

160.2

[M]-

280.13162

160.2

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

Deepoxy-deoxynivalenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe