CID 11157125

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

Structural Information

Molecular Formula
C23H28N4O10S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC2=NN=C(N2N)C3=CC=C(C=C3)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C23H28N4O10S/c1-11(28)33-10-17-18(34-12(2)29)19(35-13(3)30)20(36-14(4)31)22(37-17)38-23-26-25-21(27(23)24)15-6-8-16(32-5)9-7-15/h6-9,17-20,22H,10,24H2,1-5H3/t17-,18-,19+,20-,22+/m1/s1
InChIKey
ULQYCSVFWGOPGR-JPVHLGFFSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-amino-5-(4-methoxyphenyl)-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

552.1526 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.15988 223.6
[M+Na]+ 575.14182 226.9
[M-H]- 551.14532 230.0
[M+NH4]+ 570.18642 224.1
[M+K]+ 591.11576 228.0
[M+H-H2O]+ 535.14986 214.3
[M+HCOO]- 597.15080 232.0
[M+CH3COO]- 611.16645 250.9
[M+Na-2H]- 573.12727 216.4
[M]+ 552.15205 233.8
[M]- 552.15315 233.8
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.