CID 16077369

1-(3,5-dichlorophenyl)-n-[(2s,3r,4r,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2r,3r,4r,5r)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexoxy]tetrahydropyran-3-yl]-3-propyl-pyrazole-4-carboxamide

Structural Information

Molecular Formula
C26H35Cl2N3O10
SMILES
CCCC1=NN(C=C1C(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC3C[C@@H]([C@H]([C@H]([C@H]3O)O)O)CO)CO)O)O)C4=CC(=CC(=C4)Cl)Cl
InChI
InChI=1S/C26H35Cl2N3O10/c1-2-3-16-15(8-31(30-16)14-6-12(27)5-13(28)7-14)25(39)29-19-23(37)22(36)18(10-33)41-26(19)40-17-4-11(9-32)20(34)24(38)21(17)35/h5-8,11,17-24,26,32-38H,2-4,9-10H2,1H3,(H,29,39)/t11-,17?,18-,19-,20-,21+,22-,23-,24-,26+/m1/s1
InChIKey
XSYCLCBYUGWTIA-NVOJDJIZSA-N
Compound name
1-(3,5-dichlorophenyl)-N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-3-yl]-3-propylpyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

619.1699 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.17718 236.1
[M+Na]+ 642.15912 238.5
[M-H]- 618.16262 238.4
[M+NH4]+ 637.20372 233.0
[M+K]+ 658.13306 235.9
[M+H-H2O]+ 602.16716 229.2
[M+HCOO]- 664.16810 230.0
[M+CH3COO]- 678.18375 254.9
[M+Na-2H]- 640.14457 227.1
[M]+ 619.16935 237.5
[M]- 619.17045 237.5
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.