CID 455951

Thioisomaltose

Structural Information

Molecular Formula
C13H24O10S
SMILES
COC1C(C(C(C(O1)CSC2C(C(C(C(O2)CO)O)O)O)O)O)O
InChI
InChI=1S/C13H24O10S/c1-21-12-10(19)8(17)7(16)5(22-12)3-24-13-11(20)9(18)6(15)4(2-14)23-13/h4-20H,2-3H2,1H3
InChIKey
WUUCBSYQRSZRQS-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.109 Da
Monoisotopic Mass

-3.4
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.