CID 16079879

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

Structural Information

Molecular Formula
C29H31N5O9S
SMILES
CC1=CC=C(C=C1)/C=N/N2C(=NN=C2S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C4=CN=CC=C4
InChI
InChI=1S/C29H31N5O9S/c1-16-8-10-21(11-9-16)13-31-34-27(22-7-6-12-30-14-22)32-33-29(34)44-28-26(42-20(5)38)25(41-19(4)37)24(40-18(3)36)23(43-28)15-39-17(2)35/h6-14,23-26,28H,15H2,1-5H3/b31-13+/t23-,24-,25+,26-,28+/m1/s1
InChIKey
OIQYZMJPWMOVBV-YUYPDDQDSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(E)-(4-methylphenyl)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

625.18427 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.19155 243.6
[M+Na]+ 648.17349 246.4
[M-H]- 624.17699 253.2
[M+NH4]+ 643.21809 240.0
[M+K]+ 664.14743 245.7
[M+H-H2O]+ 608.18153 232.0
[M+HCOO]- 670.18247 252.0
[M+CH3COO]- 684.19812 265.3
[M+Na-2H]- 646.15894 236.8
[M]+ 625.18372 253.7
[M]- 625.18482 253.7
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.