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 197.2
[M+Na]+ 468.10472 201.7
[M-H]- 444.10822 199.4
[M+NH4]+ 463.14932 202.4
[M+K]+ 484.07866 202.4
[M+H-H2O]+ 428.11276 189.7
[M+HCOO]- 490.11370 204.4
[M+CH3COO]- 504.12935 225.1
[M+Na-2H]- 466.09017 190.7
[M]+ 445.11495 205.8
[M]- 445.11605 205.8
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.