PubChemLite - Triacetylnivalenol (C21H26O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H26O10/c1-9-6-13-20(7-27-10(2)22,16(26)14(9)25)19(5)17(30-12(4)24)15(29-11(3)23)18(31-13)21(19)8-28-21/h6,13,15-18,26H,7-8H2,1-5H3/t13?,15-,16-,17-,18?,19-,20-,21?/m1/s1

InChIKey

YYGPBFODSFWCGH-PVVWFSRXSA-N

Compound name

[(1S,2R,3S,10R,11S)-10,11-diacetyloxy-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]+	439.15988	192.4
[M+Na]+	461.14182	201.0
[M-H]-	437.14532	199.0
[M+NH4]+	456.18642	204.2
[M+K]+	477.11576	203.0
[M+H-H2O]+	421.14986	191.2
[M+HCOO]-	483.15080	199.4
[M+CH3COO]-	497.16645	230.0
[M+Na-2H]-	459.12727	195.2
[M]+	438.15205	205.1
[M]-	438.15315	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.15988

192.4

[M+Na]+

461.14182

201.0

[M-H]-

437.14532

199.0

[M+NH4]+

456.18642

204.2

[M+K]+

477.11576

203.0

[M+H-H2O]+

421.14986

191.2

[M+HCOO]-

483.15080

199.4

[M+CH3COO]-

497.16645

230.0

[M+Na-2H]-

459.12727

195.2

[M]+

438.15205

205.1

[M]-

438.15315

205.1

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

Triacetylnivalenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe