CID 6602312

Beta-d-galactopyranoside, 5-methyl-1h-1,2,4-triazol-3-yl 1-thio-, 2,3,4,6-tetraacetate, monohydrochloride

Structural Information

Molecular Formula
C17H23N3O9S
SMILES
CC1=NC(=NN1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C17H23N3O9S/c1-7-18-17(20-19-7)30-16-15(28-11(5)24)14(27-10(4)23)13(26-9(3)22)12(29-16)6-25-8(2)21/h12-16H,6H2,1-5H3,(H,18,19,20)/t12-,13+,14+,15-,16+/m1/s1
InChIKey
SPTVYJIRCOCZFY-CWVYHPPDSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.1155 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.12278 200.7
[M+Na]+ 468.10472 205.8
[M+NH4]+ 463.14932 200.7
[M+K]+ 484.07866 206.8
[M-H]- 444.10822 197.5
[M+Na-2H]- 466.09017 197.5
[M]+ 445.11495 200.1
[M]- 445.11605 200.1
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.