PubChemLite - 4137-56-8 (C16H22O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H22O7S/c1-10-5-7-11(8-6-10)24(17,18)20-9-12-13-14(15(19-4)21-12)23-16(2,3)22-13/h5-8,12-15H,9H2,1-4H3/t12-,13-,14-,15-/m1/s1

InChIKey

IAPMZKRZMYQZSW-KBUPBQIOSA-N

Compound name

[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-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]+	359.11588	177.3
[M+Na]+	381.09782	186.3
[M+NH4]+	376.14242	184.6
[M+K]+	397.07176	183.8
[M-H]-	357.10132	181.5
[M+Na-2H]-	379.08327	179.1
[M]+	358.10805	180.3
[M]-	358.10915	180.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.11588

177.3

[M+Na]+

381.09782

186.3

[M+NH4]+

376.14242

184.6

[M+K]+

397.07176

183.8

[M-H]-

357.10132

181.5

[M+Na-2H]-

379.08327

179.1

[M]+

358.10805

180.3

[M]-

358.10915

180.3

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

4137-56-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe