PubChemLite - Aminodiol isostere, s-bu sym deriv. (C24H49N3O6)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C)[C@@H]([C@@H](CNC[C@H]([C@H]([C@H](C)CC)NC(=O)OC(C)(C)C)O)O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C24H49N3O6/c1-11-15(3)19(26-21(30)32-23(5,6)7)17(28)13-25-14-18(29)20(16(4)12-2)27-22(31)33-24(8,9)10/h15-20,25,28-29H,11-14H2,1-10H3,(H,26,30)(H,27,31)/t15-,16-,17-,18-,19+,20+/m1/s1

InChIKey

YQURZTPILKYJCN-YRYYUTHUSA-N

Compound name

tert-butyl N-[(2R,3S,4R)-2-hydroxy-1-[[(2R,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]-4-methylhexan-3-yl]carbamate

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]+	476.36940	216.9
[M+Na]+	498.35134	226.7
[M-H]-	474.35484	226.4
[M+NH4]+	493.39594	225.4
[M+K]+	514.32528	225.9
[M+H-H2O]+	458.35938	213.6
[M+HCOO]-	520.36032	206.3
[M+CH3COO]-	534.37597	245.4
[M+Na-2H]-	496.33679	208.1
[M]+	475.36157	212.1
[M]-	475.36267	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.36940

216.9

[M+Na]+

498.35134

226.7

[M-H]-

474.35484

226.4

[M+NH4]+

493.39594

225.4

[M+K]+

514.32528

225.9

[M+H-H2O]+

458.35938

213.6

[M+HCOO]-

520.36032

206.3

[M+CH3COO]-

534.37597

245.4

[M+Na-2H]-

496.33679

208.1

[M]+

475.36157

212.1

[M]-

475.36267

212.1

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

Aminodiol isostere, s-bu sym deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe