CID 474760

Uk-3a

Structural Information

Molecular Formula
C25H28N2O8
SMILES
C[C@H]1[C@@H]([C@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C=CC=N2)O)CC3=CC=CC=C3)OC(=O)C(C)C
InChI
InChI=1S/C25H28N2O8/c1-14(2)23(30)35-21-15(3)34-25(32)18(27-22(29)20-19(28)10-7-11-26-20)13-33-24(31)17(21)12-16-8-5-4-6-9-16/h4-11,14-15,17-18,21,28H,12-13H2,1-3H3,(H,27,29)/t15-,17+,18-,21-/m0/s1
InChIKey
LATFDMCUVSRKNK-DKXUYOFUSA-N
Compound name
[(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

16
Patents

484.18457 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.19185 223.4
[M+Na]+ 507.17379 220.1
[M-H]- 483.17729 221.1
[M+NH4]+ 502.21839 221.2
[M+K]+ 523.14773 219.4
[M+H-H2O]+ 467.18183 212.2
[M+HCOO]- 529.18277 221.3
[M+CH3COO]- 543.19842 221.3
[M+Na-2H]- 505.15924 220.9
[M]+ 484.18402 221.0
[M]- 484.18512 221.0
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.