CID 11204052

[(2r,3r,4s,5r,6s)-3,4,5-triacetoxy-6-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfonyl]tetrahydropyran-2-yl]methyl acetate

Structural Information

Molecular Formula
C23H28N4O12S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S(=O)(=O)C2=NN=C(N2N)C3=CC=C(C=C3)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C23H28N4O12S/c1-11(28)35-10-17-18(36-12(2)29)19(37-13(3)30)20(38-14(4)31)22(39-17)40(32,33)23-26-25-21(27(23)24)15-6-8-16(34-5)9-7-15/h6-9,17-20,22H,10,24H2,1-5H3/t17-,18-,19+,20-,22+/m1/s1
InChIKey
GEXBEXYVMCXJCO-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]sulfonyl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.14246 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.14974 224.5
[M+Na]+ 607.13168 227.2
[M-H]- 583.13518 231.0
[M+NH4]+ 602.17628 223.2
[M+K]+ 623.10562 229.9
[M+H-H2O]+ 567.13972 216.0
[M+HCOO]- 629.14066 232.0
[M+CH3COO]- 643.15631 255.2
[M+Na-2H]- 605.11713 220.4
[M]+ 584.14191 235.4
[M]- 584.14301 235.4
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.