PubChemLite - 4,15-diacetylnivalenol (C19H24O9)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@]([C@@H](C1=O)O)(C3([C@@H]([C@H]([C@H](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/t11-,13-,14-,15-,16-,17?,18-,19?/m1/s1

InChIKey

PIHGROVBUUNPDW-SUWHGTQISA-N

Compound name

[(2R,3S,7R,9R,10R,11S)-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	183.6
[M+Na]+	419.13125	193.0
[M-H]-	395.13475	189.4
[M+NH4]+	414.17585	196.6
[M+K]+	435.10519	193.9
[M+H-H2O]+	379.13929	182.3
[M+HCOO]-	441.14023	190.6
[M+CH3COO]-	455.15588	220.6
[M+Na-2H]-	417.11670	187.4
[M]+	396.14148	194.0
[M]-	396.14258	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.14931

183.6

[M+Na]+

419.13125

193.0

[M-H]-

395.13475

189.4

[M+NH4]+

414.17585

196.6

[M+K]+

435.10519

193.9

[M+H-H2O]+

379.13929

182.3

[M+HCOO]-

441.14023

190.6

[M+CH3COO]-

455.15588

220.6

[M+Na-2H]-

417.11670

187.4

[M]+

396.14148

194.0

[M]-

396.14258

194.0

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

4,15-diacetylnivalenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe