Isoxanthanol (C17H24O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@H](CC=C1[C@@H](C[C@@H](C)OC(=O)C)O)C(=C)C(=O)O2

InChI

InChI=1S/C17H24O5/c1-9-7-16-14(11(3)17(20)22-16)6-5-13(9)15(19)8-10(2)21-12(4)18/h5,9-10,14-16,19H,3,6-8H2,1-2,4H3/t9-,10+,14+,15+,16-/m0/s1

InChIKey

IQAWVYINTAIBSH-QKAHUKPJSA-N

Compound name

[(2R,4R)-4-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-4-hydroxybutan-2-yl] 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]+	309.169656	166.9
[M+Na]+	331.151598	170.5
[M-H]-	307.155104	171.4
[M+NH4]+	326.196203	181.7
[M+K]+	347.125538	173.5
[M+H-H2O]+	291.159640	162.9
[M+HCOO]-	353.160581	180.8
[M+CH3COO]-	367.176231	206.6
[M+Na-2H]-	329.137046	163.8
[M]+	308.16183142	165.2
[M]-	308.16292858	165.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

309.169656

166.9

[M+Na]+

331.151598

170.5

[M-H]-

307.155104

171.4

[M+NH4]+

326.196203

181.7

[M+K]+

347.125538

173.5

[M+H-H2O]+

291.159640

162.9

[M+HCOO]-

353.160581

180.8

[M+CH3COO]-

367.176231

206.6

[M+Na-2H]-

329.137046

163.8

[M]+

308.16183142

165.2

[M]-

308.16292858

165.2

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

Isoxanthanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe