CID 34205

1,6-ditosyl-d-mannitol

Structural Information

Molecular Formula
C20H26O10S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(C(C(C(COS(=O)(=O)C2=CC=C(C=C2)C)O)O)O)O
InChI
InChI=1S/C20H26O10S2/c1-13-3-7-15(8-4-13)31(25,26)29-11-17(21)19(23)20(24)18(22)12-30-32(27,28)16-9-5-14(2)6-10-16/h3-10,17-24H,11-12H2,1-2H3
InChIKey
UVFYILYWNYVSNY-UHFFFAOYSA-N
Compound name
[2,3,4,5-tetrahydroxy-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.09674 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.10402 204.0
[M+Na]+ 513.08596 204.2
[M-H]- 489.08946 203.1
[M+NH4]+ 508.13056 207.2
[M+K]+ 529.05990 201.7
[M+H-H2O]+ 473.09400 196.6
[M+HCOO]- 535.09494 205.2
[M+CH3COO]- 549.11059 224.0
[M+Na-2H]- 511.07141 204.2
[M]+ 490.09619 209.2
[M]- 490.09729 209.2
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.