CID 97439

37002-45-2

Structural Information

Molecular Formula
C21H26O8S2
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

compound 2d structure
1
Annotation Hits

0
References

43
Patents

470.1069 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.11418 204.7
[M+Na]+ 493.09612 214.3
[M+NH4]+ 488.14072 210.2
[M+K]+ 509.07006 207.6
[M-H]- 469.09962 208.5
[M+Na-2H]- 491.08157 210.1
[M]+ 470.10635 208.2
[M]- 470.10745 208.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.