CID 3087806

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

Structural Information

Molecular Formula
C25H25N3O7S
SMILES
CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)SC2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C25H25N3O7S/c1-15(29)33-20-14-32-24(22(35-17(3)31)21(20)34-16(2)30)36-25-27-26-23(18-10-6-4-7-11-18)28(25)19-12-8-5-9-13-19/h4-13,20-22,24H,14H2,1-3H3/t20-,21+,22-,24+/m1/s1
InChIKey
UORJYOCQTLRACR-GBAAUQCPSA-N
Compound name
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(4,5-diphenyl-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

511.14133 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.14861 218.6
[M+Na]+ 534.13055 223.1
[M-H]- 510.13405 228.2
[M+NH4]+ 529.17515 220.8
[M+K]+ 550.10449 221.2
[M+H-H2O]+ 494.13859 207.9
[M+HCOO]- 556.13953 227.8
[M+CH3COO]- 570.15518 238.6
[M+Na-2H]- 532.11600 213.1
[M]+ 511.14078 224.7
[M]- 511.14188 224.7
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.