PubChemLite - 1-n-((s)-4-amino-2-hydroxybutyryl)-3'-deoxykanamycin c hydrate (C22H43N5O12)

Structural Information

Molecular Formula

SMILES

C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CO)O)N)N

InChI

InChI=1S/C22H43N5O12/c23-2-1-10(30)20(35)27-9-3-7(24)18(38-21-8(25)4-11(31)12(5-28)36-21)17(34)19(9)39-22-16(33)14(26)15(32)13(6-29)37-22/h7-19,21-22,28-34H,1-6,23-26H2,(H,27,35)

InChIKey

GKAHEHHIPOWJSN-UHFFFAOYSA-N

Compound name

4-amino-N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-5-hydroxy-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]+	570.29811	228.5
[M+Na]+	592.28005	226.8
[M-H]-	568.28355	221.3
[M+NH4]+	587.32465	228.1
[M+K]+	608.25399	232.5
[M+H-H2O]+	552.28809	217.6
[M+HCOO]-	614.28903	229.8
[M+CH3COO]-	628.30468	233.9
[M+Na-2H]-	590.26550	262.0
[M]+	569.29028	236.8
[M]-	569.29138	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.29811

228.5

[M+Na]+

592.28005

226.8

[M-H]-

568.28355

221.3

[M+NH4]+

587.32465

228.1

[M+K]+

608.25399

232.5

[M+H-H2O]+

552.28809

217.6

[M+HCOO]-

614.28903

229.8

[M+CH3COO]-

628.30468

233.9

[M+Na-2H]-

590.26550

262.0

[M]+

569.29028

236.8

[M]-

569.29138

236.8

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'-deoxykanamycin c hydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe