CID 21118791

D-glucitol, 1,6-bis(3-mercaptopropanoate)

Structural Information

Molecular Formula
C12H22O8S2
SMILES
C(CS)C(=O)OC[C@H]([C@H]([C@@H]([C@H](COC(=O)CCS)O)O)O)O
InChI
InChI=1S/C12H22O8S2/c13-7(5-19-9(15)1-3-21)11(17)12(18)8(14)6-20-10(16)2-4-22/h7-8,11-14,17-18,21-22H,1-6H2/t7-,8+,11-,12-/m1/s1
InChIKey
LQOOOJZQVCKCNK-IWXIMVSXSA-N
Compound name
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.07562 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.08290 178.2
[M+Na]+ 381.06484 177.5
[M-H]- 357.06834 170.5
[M+NH4]+ 376.10944 187.2
[M+K]+ 397.03878 175.5
[M+H-H2O]+ 341.07288 171.7
[M+HCOO]- 403.07382 178.6
[M+CH3COO]- 417.08947 202.3
[M+Na-2H]- 379.05029 171.0
[M]+ 358.07507 182.8
[M]- 358.07617 182.8
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.