PubChemLite - 37002-45-2 (C21H26O8S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]2[C@@H](OC(O2)(C)C)COS(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C21H26O8S2/c1-15-5-9-17(10-6-15)30(22,23)26-13-19-20(29-21(3,4)28-19)14-27-31(24,25)18-11-7-16(2)8-12-18/h5-12,19-20H,13-14H2,1-4H3/t19-,20-/m0/s1

InChIKey

KPFDKWNWYAXRNJ-PMACEKPBSA-N

Compound name

[(4S,5S)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-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]+	471.11418	205.6
[M+Na]+	493.09612	213.0
[M-H]-	469.09962	216.3
[M+NH4]+	488.14072	215.3
[M+K]+	509.07006	212.3
[M+H-H2O]+	453.10416	200.2
[M+HCOO]-	515.10510	214.9
[M+CH3COO]-	529.12075	226.8
[M+Na-2H]-	491.08157	209.6
[M]+	470.10635	216.2
[M]-	470.10745	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.11418

205.6

[M+Na]+

493.09612

213.0

[M-H]-

469.09962

216.3

[M+NH4]+

488.14072

215.3

[M+K]+

509.07006

212.3

[M+H-H2O]+

453.10416

200.2

[M+HCOO]-

515.10510

214.9

[M+CH3COO]-

529.12075

226.8

[M+Na-2H]-

491.08157

209.6

[M]+

470.10635

216.2

[M]-

470.10745

216.2

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

37002-45-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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