PubChemLite - 3'-hydroxy-t2-triol (C20H30O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O8/c1-10-5-12-19(8-21,6-11(10)27-13(22)7-17(2,3)25)18(4)15(24)14(23)16(28-12)20(18)9-26-20/h5,11-12,14-16,21,23-25H,6-9H2,1-4H3

InChIKey

FVUXHXRZJMFQJL-UHFFFAOYSA-N

Compound name

[10,11-dihydroxy-2-(hydroxymethyl)-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]+	399.20134	186.8
[M+Na]+	421.18328	194.4
[M-H]-	397.18678	189.6
[M+NH4]+	416.22788	198.5
[M+K]+	437.15722	194.5
[M+H-H2O]+	381.19132	186.1
[M+HCOO]-	443.19226	189.7
[M+CH3COO]-	457.20791	217.3
[M+Na-2H]-	419.16873	192.3
[M]+	398.19351	194.1
[M]-	398.19461	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.20134

186.8

[M+Na]+

421.18328

194.4

[M-H]-

397.18678

189.6

[M+NH4]+

416.22788

198.5

[M+K]+

437.15722

194.5

[M+H-H2O]+

381.19132

186.1

[M+HCOO]-

443.19226

189.7

[M+CH3COO]-

457.20791

217.3

[M+Na-2H]-

419.16873

192.3

[M]+

398.19351

194.1

[M]-

398.19461

194.1

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

3'-hydroxy-t2-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe