PubChemLite - Trichothecin (C19H24O5)

Structural Information

Molecular Formula

SMILES

C/C=C\C(=O)O[C@@H]1C[C@@H]2[C@]3([C@]1([C@]4(CC(=O)C(=C[C@H]4O2)C)C)C)CO3

InChI

InChI=1S/C19H24O5/c1-5-6-16(21)24-14-8-15-19(10-22-19)18(14,4)17(3)9-12(20)11(2)7-13(17)23-15/h5-7,13-15H,8-10H2,1-4H3/b6-5-/t13-,14-,15-,17+,18-,19+/m1/s1

InChIKey

LJWZOKOFCBPNAG-HULHSAFCSA-N

Compound name

[(1S,2R,7R,9R,11R,12S)-1,2,5-trimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (Z)-but-2-enoate

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]+	333.16966	175.9
[M+Na]+	355.15160	185.8
[M-H]-	331.15510	184.0
[M+NH4]+	350.19620	192.7
[M+K]+	371.12554	185.4
[M+H-H2O]+	315.15964	172.3
[M+HCOO]-	377.16058	186.7
[M+CH3COO]-	391.17623	212.1
[M+Na-2H]-	353.13705	180.4
[M]+	332.16183	182.9
[M]-	332.16293	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.16966

175.9

[M+Na]+

355.15160

185.8

[M-H]-

331.15510

184.0

[M+NH4]+

350.19620

192.7

[M+K]+

371.12554

185.4

[M+H-H2O]+

315.15964

172.3

[M+HCOO]-

377.16058

186.7

[M+CH3COO]-

391.17623

212.1

[M+Na-2H]-

353.13705

180.4

[M]+

332.16183

182.9

[M]-

332.16293

182.9

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

Trichothecin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe