PubChemLite - [(3ar,5r,6s,6ar)-6-hydroxy-2,2-dimethyl-tetrahydro-2h-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzene-1-sulfonate (C15H20O7S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)O

InChI

InChI=1S/C15H20O7S/c1-9-4-6-10(7-5-9)23(17,18)19-8-11-12(16)13-14(20-11)22-15(2,3)21-13/h4-7,11-14,16H,8H2,1-3H3/t11-,12+,13-,14-/m1/s1

InChIKey

RMWKMMUSFZVFMX-XJFOESAGSA-N

Compound name

[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate

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]+	345.10028	172.7
[M+Na]+	367.08222	181.6
[M-H]-	343.08572	181.7
[M+NH4]+	362.12682	189.0
[M+K]+	383.05616	183.1
[M+H-H2O]+	327.09026	171.1
[M+HCOO]-	389.09120	185.2
[M+CH3COO]-	403.10685	204.1
[M+Na-2H]-	365.06767	176.5
[M]+	344.09245	181.2
[M]-	344.09355	181.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.10028

172.7

[M+Na]+

367.08222

181.6

[M-H]-

343.08572

181.7

[M+NH4]+

362.12682

189.0

[M+K]+

383.05616

183.1

[M+H-H2O]+

327.09026

171.1

[M+HCOO]-

389.09120

185.2

[M+CH3COO]-

403.10685

204.1

[M+Na-2H]-

365.06767

176.5

[M]+

344.09245

181.2

[M]-

344.09355

181.2

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

[(3ar,5r,6s,6ar)-6-hydroxy-2,2-dimethyl-tetrahydro-2h-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzene-1-sulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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