PubChemLite - Uk-3a (C25H28N2O8)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Uk-3a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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