CID 656957

Methyl-2-s-(alpha-d-mannopyranosyl)-2-thio-alpha-d-mannopyranoside

Structural Information

Molecular Formula
C13H24O10S
SMILES
CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)S[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C13H24O10S/c1-21-12-11(9(19)7(17)4(2-14)22-12)24-13-10(20)8(18)6(16)5(3-15)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11+,12+,13-/m1/s1
InChIKey
WAYOKHSZGNFKSX-ZEEOCKJESA-N
Compound name
(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

372.109 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.11628 180.6
[M+Na]+ 395.09822 183.0
[M-H]- 371.10172 178.5
[M+NH4]+ 390.14282 185.8
[M+K]+ 411.07216 182.3
[M+H-H2O]+ 355.10626 174.5
[M+HCOO]- 417.10720 180.9
[M+CH3COO]- 431.12285 204.2
[M+Na-2H]- 393.08367 176.5
[M]+ 372.10845 179.7
[M]- 372.10955 179.7
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.