PubChemLite - Diacetylnivalenol (C19H24O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H24O9/c1-8-5-11-18(6-25-9(2)20,14(24)12(8)22)17(4)15(27-10(3)21)13(23)16(28-11)19(17)7-26-19/h5,11,13-16,23-24H,6-7H2,1-4H3

InChIKey

PIHGROVBUUNPDW-UHFFFAOYSA-N

Compound name

(11-acetyloxy-3,10-dihydroxy-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]+	397.14931	187.9
[M+Na]+	419.13125	196.9
[M+NH4]+	414.17585	197.1
[M+K]+	435.10519	193.2
[M-H]-	395.13475	196.0
[M+Na-2H]-	417.11670	190.7
[M]+	396.14148	192.8
[M]-	396.14258	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.14931

187.9

[M+Na]+

419.13125

196.9

[M+NH4]+

414.17585

197.1

[M+K]+

435.10519

193.2

[M-H]-

395.13475

196.0

[M+Na-2H]-

417.11670

190.7

[M]+

396.14148

192.8

[M]-

396.14258

192.8

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

Diacetylnivalenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe