3-acetyldeoxynivalenol (C17H22O7)

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)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/t10-,11-,13-,14-,15-,16-,17+/m1/s1

InChIKey

ADFIQZBYNGPCGY-HTJQZXIKSA-N

Compound name

[(1R,2R,3S,7R,9R,10R,12S)-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]+	339.143846	172.6
[M+Na]+	361.125788	182.7
[M-H]-	337.129294	178.6
[M+NH4]+	356.170393	188.0
[M+K]+	377.099728	182.7
[M+H-H2O]+	321.133830	170.5
[M+HCOO]-	383.134771	181.0
[M+CH3COO]-	397.150421	209.3
[M+Na-2H]-	359.111236	177.9
[M]+	338.13602142	180.2
[M]-	338.13711858	180.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.143846

172.6

[M+Na]+

361.125788

182.7

[M-H]-

337.129294

178.6

[M+NH4]+

356.170393

188.0

[M+K]+

377.099728

182.7

[M+H-H2O]+

321.133830

170.5

[M+HCOO]-

383.134771

181.0

[M+CH3COO]-

397.150421

209.3

[M+Na-2H]-

359.111236

177.9

[M]+

338.13602142

180.2

[M]-

338.13711858

180.2

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

3-acetyldeoxynivalenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe