CID 16077368

3-(2-amino-6-chloro-phenyl)-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]-5-methyl-isoxazole-4-carboxamide

Structural Information

Molecular Formula
C24H32ClN3O11
SMILES
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)N)C(=O)N[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC4C[C@@H]([C@H]([C@H]([C@H]4O)O)O)CO)CO)O)O
InChI
InChI=1S/C24H32ClN3O11/c1-8-14(16(28-39-8)15-10(25)3-2-4-11(15)26)23(36)27-17-21(34)20(33)13(7-30)38-24(17)37-12-5-9(6-29)18(31)22(35)19(12)32/h2-4,9,12-13,17-22,24,29-35H,5-7,26H2,1H3,(H,27,36)/t9-,12?,13-,17-,18-,19+,20-,21-,22-,24+/m1/s1
InChIKey
KQIUCEMVNXSPKK-ZOVRNDGTSA-N
Compound name
3-(2-amino-6-chlorophenyl)-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]-5-methyl-1,2-oxazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

573.17255 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.17983 218.3
[M+Na]+ 596.16177 222.0
[M-H]- 572.16527 213.5
[M+NH4]+ 591.20637 219.7
[M+K]+ 612.13571 222.4
[M+H-H2O]+ 556.16981 206.8
[M+HCOO]- 618.17075 221.8
[M+CH3COO]- 632.18640 226.1
[M+Na-2H]- 594.14722 240.8
[M]+ 573.17200 228.7
[M]- 573.17310 228.7
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.