PubChemLite - Acetyldeoxynivalenol (C17H22O7)

Structural Information

Molecular Formula

SMILES

CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)OC(=O)C)C)CO

InChI

InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3

InChIKey

ADFIQZBYNGPCGY-UHFFFAOYSA-N

Compound name

[3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate

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]+	339.14385	176.1
[M+Na]+	361.12579	186.4
[M+NH4]+	356.17039	187.1
[M+K]+	377.09973	181.2
[M-H]-	337.12929	185.6
[M+Na-2H]-	359.11124	180.4
[M]+	338.13602	181.7
[M]-	338.13712	181.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.14385

176.1

[M+Na]+

361.12579

186.4

[M+NH4]+

356.17039

187.1

[M+K]+

377.09973

181.2

[M-H]-

337.12929

185.6

[M+Na-2H]-

359.11124

180.4

[M]+

338.13602

181.7

[M]-

338.13712

181.7

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

Acetyldeoxynivalenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe