CID 3087805

Beta-d-xylopyranoside, 5-methyl-1h-1,2,4-triazol-3-yl 1-thio-, 2,3,4-triacetate

Structural Information

Molecular Formula
C14H19N3O7S
SMILES
CC1=NC(=NN1)S[C@H]2[C@@H]([C@H]([C@@H](CO2)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C14H19N3O7S/c1-6-15-14(17-16-6)25-13-12(24-9(4)20)11(23-8(3)19)10(5-21-13)22-7(2)18/h10-13H,5H2,1-4H3,(H,15,16,17)/t10-,11+,12-,13+/m1/s1
InChIKey
JPBWBXULUWHVSI-XQHKEYJVSA-N
Compound name
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.09436 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.10164 182.4
[M+Na]+ 396.08358 188.2
[M-H]- 372.08708 184.7
[M+NH4]+ 391.12818 190.7
[M+K]+ 412.05752 187.9
[M+H-H2O]+ 356.09162 174.8
[M+HCOO]- 418.09256 191.0
[M+CH3COO]- 432.10821 210.8
[M+Na-2H]- 394.06903 177.6
[M]+ 373.09381 188.0
[M]- 373.09491 188.0
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.