CID 16079880

[(2r,3r,4s,5r,6s)-3,4,5-triacetoxy-6-[[4-[(e)-(4-methoxyphenyl)methyleneamino]-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]tetrahydropyran-2-yl]methyl acetate

Structural Information

Molecular Formula
C29H31N5O10S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC2=NN=C(N2/N=C/C3=CC=C(C=C3)OC)C4=CN=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C29H31N5O10S/c1-16(35)40-15-23-24(41-17(2)36)25(42-18(3)37)26(43-19(4)38)28(44-23)45-29-33-32-27(21-7-6-12-30-14-21)34(29)31-13-20-8-10-22(39-5)11-9-20/h6-14,23-26,28H,15H2,1-5H3/b31-13+/t23-,24-,25+,26-,28+/m1/s1
InChIKey
BXDSTBVZUYCMRD-YUYPDDQDSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.17914 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.18642 244.5
[M+Na]+ 664.16836 246.7
[M-H]- 640.17186 254.1
[M+NH4]+ 659.21296 240.1
[M+K]+ 680.14230 247.0
[M+H-H2O]+ 624.17640 232.8
[M+HCOO]- 686.17734 253.1
[M+CH3COO]- 700.19299 267.4
[M+Na-2H]- 662.15381 238.3
[M]+ 641.17859 255.9
[M]- 641.17969 255.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.