CID 3087807

Beta-d-xylopyranoside, 4-phenyl-5-(4-pyridinyl)-4h-1,2,4-triazol-3-yl 1-thio-, 2,3,4-triacetate

Structural Information

Molecular Formula
C24H24N4O7S
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=NC=C4
InChI
InChI=1S/C24H24N4O7S/c1-14(29)33-19-13-32-23(21(35-16(3)31)20(19)34-15(2)30)36-24-27-26-22(17-9-11-25-12-10-17)28(24)18-7-5-4-6-8-18/h4-12,19-21,23H,13H2,1-3H3/t19-,20+,21-,23+/m1/s1
InChIKey
LGJCWQHLDOPGTA-SRUXOGRHSA-N
Compound name
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(4-phenyl-5-pyridin-4-yl-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

512.1366 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.14388 217.4
[M+Na]+ 535.12582 222.3
[M-H]- 511.12932 225.8
[M+NH4]+ 530.17042 218.2
[M+K]+ 551.09976 220.2
[M+H-H2O]+ 495.13386 206.3
[M+HCOO]- 557.13480 225.5
[M+CH3COO]- 571.15045 238.4
[M+Na-2H]- 533.11127 212.2
[M]+ 512.13605 223.5
[M]- 512.13715 223.5
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.