PubChemLite - 3,15-acetyldeoxynivalenol (C19H24O8)

Structural Information

Molecular Formula

SMILES

CC1=CC2[C@]([C@@H](C1=O)O)([C@]3(C[C@H](C(C34CO4)O2)OC(=O)C)C)COC(=O)C

InChI

InChI=1S/C19H24O8/c1-9-5-13-18(7-24-10(2)20,15(23)14(9)22)17(4)6-12(26-11(3)21)16(27-13)19(17)8-25-19/h5,12-13,15-16,23H,6-8H2,1-4H3/t12-,13?,15-,16?,17-,18-,19?/m1/s1

InChIKey

RANGFOQREJPKIH-BPFFPJERSA-N

Compound name

[(1R,2R,3S,10R)-10-acetyloxy-3-hydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 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]+	381.15441	182.4
[M+Na]+	403.13635	191.7
[M-H]-	379.13985	189.2
[M+NH4]+	398.18095	196.5
[M+K]+	419.11029	192.7
[M+H-H2O]+	363.14439	180.3
[M+HCOO]-	425.14533	190.8
[M+CH3COO]-	439.16098	218.8
[M+Na-2H]-	401.12180	186.4
[M]+	380.14658	192.3
[M]-	380.14768	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.15441

182.4

[M+Na]+

403.13635

191.7

[M-H]-

379.13985

189.2

[M+NH4]+

398.18095

196.5

[M+K]+

419.11029

192.7

[M+H-H2O]+

363.14439

180.3

[M+HCOO]-

425.14533

190.8

[M+CH3COO]-

439.16098

218.8

[M+Na-2H]-

401.12180

186.4

[M]+

380.14658

192.3

[M]-

380.14768

192.3

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

3,15-acetyldeoxynivalenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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