PubChemLite - 1-n-((s)-4-amino-2-hydroxybutyryl)-3',4'-deoxykanamycin c hydrate (C22H43N5O11)

Structural Information

Molecular Formula

SMILES

C1CC(C(OC1CO)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)NC(=O)C(CCN)O)N)N

InChI

InChI=1S/C22H43N5O11/c23-4-3-12(30)20(34)27-11-5-10(25)18(37-21-9(24)2-1-8(6-28)35-21)17(33)19(11)38-22-16(32)14(26)15(31)13(7-29)36-22/h8-19,21-22,28-33H,1-7,23-26H2,(H,27,34)

InChIKey

GSVXCGWMNZRSFD-UHFFFAOYSA-N

Compound name

4-amino-N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide

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]+	554.30318	228.0
[M+Na]+	576.28512	226.5
[M-H]-	552.28862	220.7
[M+NH4]+	571.32972	227.6
[M+K]+	592.25906	231.8
[M+H-H2O]+	536.29316	216.5
[M+HCOO]-	598.29410	229.4
[M+CH3COO]-	612.30975	233.5
[M+Na-2H]-	574.27057	261.1
[M]+	553.29535	237.2
[M]-	553.29645	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.30318

228.0

[M+Na]+

576.28512

226.5

[M-H]-

552.28862

220.7

[M+NH4]+

571.32972

227.6

[M+K]+

592.25906

231.8

[M+H-H2O]+

536.29316

216.5

[M+HCOO]-

598.29410

229.4

[M+CH3COO]-

612.30975

233.5

[M+Na-2H]-

574.27057

261.1

[M]+

553.29535

237.2

[M]-

553.29645

237.2

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

1-n-((s)-4-amino-2-hydroxybutyryl)-3',4'-deoxykanamycin c hydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe