PubChemLite - 4,15-diacetyl-7-deoxynivalenol (C19H24O8)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@](CC1=O)(C3([C@@H]([C@H]([C@H](C34CO4)O2)O)OC(=O)C)C)COC(=O)C

InChI

InChI=1S/C19H24O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,13-16,23H,6-8H2,1-4H3/t13-,14-,15-,16-,17?,18-,19?/m1/s1

InChIKey

FAQMCKSIBZGZIB-WGTJCWDGSA-N

Compound name

[(2R,7R,9R,10R,11S)-11-acetyloxy-10-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.

4,15-diacetyl-7-deoxynivalenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe