CID 6098435

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

Structural Information

Molecular Formula
C28H29N3O9S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C28H29N3O9S/c1-16(32)36-15-22-23(37-17(2)33)24(38-18(3)34)25(39-19(4)35)27(40-22)41-28-30-29-26(20-11-7-5-8-12-20)31(28)21-13-9-6-10-14-21/h5-14,22-25,27H,15H2,1-4H3/t22-,23-,24+,25-,27+/m1/s1
InChIKey
GOLHBVURINTTLS-NUPXYHBHSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4,5-diphenyl-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

583.1625 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.16978 233.3
[M+Na]+ 606.15172 236.1
[M-H]- 582.15522 242.7
[M+NH4]+ 601.19632 232.3
[M+K]+ 622.12566 235.7
[M+H-H2O]+ 566.15976 222.5
[M+HCOO]- 628.16070 240.8
[M+CH3COO]- 642.17635 252.5
[M+Na-2H]- 604.13717 226.0
[M]+ 583.16195 242.1
[M]- 583.16305 242.1
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.