PubChemLite - 3'-hydroxy-t2 toxin (C24H34O10)

Structural Information

Molecular Formula

SMILES

CC1=CC2C(CC1OC(=O)CC(C)(C)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C

InChI

InChI=1S/C24H34O10/c1-12-7-16-23(10-30-13(2)25,8-15(12)33-17(27)9-21(4,5)29)22(6)19(32-14(3)26)18(28)20(34-16)24(22)11-31-24/h7,15-16,18-20,28-29H,8-11H2,1-6H3

InChIKey

MLDQZNYFEGLVAS-UHFFFAOYSA-N

Compound name

[11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-hydroxy-3-methylbutanoate

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]+	483.22248	204.7
[M+Na]+	505.20442	210.8
[M-H]-	481.20792	209.2
[M+NH4]+	500.24902	214.0
[M+K]+	521.17836	213.1
[M+H-H2O]+	465.21246	204.2
[M+HCOO]-	527.21340	207.8
[M+CH3COO]-	541.22905	235.9
[M+Na-2H]-	503.18987	208.3
[M]+	482.21465	216.7
[M]-	482.21575	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.22248

204.7

[M+Na]+

505.20442

210.8

[M-H]-

481.20792

209.2

[M+NH4]+

500.24902

214.0

[M+K]+

521.17836

213.1

[M+H-H2O]+

465.21246

204.2

[M+HCOO]-

527.21340

207.8

[M+CH3COO]-

541.22905

235.9

[M+Na-2H]-

503.18987

208.3

[M]+

482.21465

216.7

[M]-

482.21575

216.7

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

3'-hydroxy-t2 toxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe