CID 49767798

.beta.-d-glucopyranoside, 4-amino-5-(4-methylphenyl)-4h-1,2,4-triazol-3-yl 1-thio-, 2,3,4,6-tetraacetate

Structural Information

Molecular Formula
C23H28N4O9S
SMILES
CC1=CC=C(C=C1)C2=NN=C(N2N)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C23H28N4O9S/c1-11-6-8-16(9-7-11)21-25-26-23(27(21)24)37-22-20(35-15(5)31)19(34-14(4)30)18(33-13(3)29)17(36-22)10-32-12(2)28/h6-9,17-20,22H,10,24H2,1-5H3/t17-,18-,19+,20-,22+/m1/s1
InChIKey
BRNMSDSUXKOVFB-JPVHLGFFSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-amino-5-(4-methylphenyl)-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

536.1577 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.16498 222.4
[M+Na]+ 559.14692 226.2
[M-H]- 535.15042 228.8
[M+NH4]+ 554.19152 223.7
[M+K]+ 575.12086 226.4
[M+H-H2O]+ 519.15496 213.2
[M+HCOO]- 581.15590 230.7
[M+CH3COO]- 595.17155 248.7
[M+Na-2H]- 557.13237 214.5
[M]+ 536.15715 231.3
[M]- 536.15825 231.3
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.