CID 131847074

1352707-53-9

Structural Information

Molecular Formula
C9H18O8S2
SMILES
C[C@@H]([C@@H]([C@H]([C@H](C1S(=O)(=O)CCCS1(=O)=O)O)O)O)O
InChI
InChI=1S/C9H18O8S2/c1-5(10)6(11)7(12)8(13)9-18(14,15)3-2-4-19(9,16)17/h5-13H,2-4H2,1H3/t5-,6-,7+,8+/m0/s1
InChIKey
RPRMNJMZXDEYQK-RULNZFCNSA-N
Compound name
(1R,2R,3S,4S)-1-(1,1,3,3-tetraoxo-1,3-dithian-2-yl)pentane-1,2,3,4-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.0443 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.05158 159.7
[M+Na]+ 341.03352 162.6
[M-H]- 317.03702 155.6
[M+NH4]+ 336.07812 174.2
[M+K]+ 357.00746 160.4
[M+H-H2O]+ 301.04156 157.4
[M+HCOO]- 363.04250 160.4
[M+CH3COO]- 377.05815 191.3
[M+Na-2H]- 339.01897 159.3
[M]+ 318.04375 159.3
[M]- 318.04485 159.3
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.