PubChemLite - 5-deoxykanamycin (C18H36N4O10)

Structural Information

Molecular Formula

SMILES

C1C(C(CC(C1N)OC2C(C(C(C(O2)CN)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N

InChI

InChI=1S/C18H36N4O10/c19-3-9-13(25)15(27)16(28)18(31-9)30-8-2-7(5(20)1-6(8)21)29-17-14(26)11(22)12(24)10(4-23)32-17/h5-18,23-28H,1-4,19-22H2

InChIKey

UNUQXLJLWDXYIS-UHFFFAOYSA-N

Compound name

2-(aminomethyl)-6-[2,4-diamino-5-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyoxane-3,4,5-triol

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]+	469.25041	211.2
[M+Na]+	491.23235	211.3
[M-H]-	467.23585	202.4
[M+NH4]+	486.27695	210.8
[M+K]+	507.20629	215.9
[M+H-H2O]+	451.24039	201.3
[M+HCOO]-	513.24133	213.1
[M+CH3COO]-	527.25698	244.2
[M+Na-2H]-	489.21780	241.8
[M]+	468.24258	216.7
[M]-	468.24368	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.25041

211.2

[M+Na]+

491.23235

211.3

[M-H]-

467.23585

202.4

[M+NH4]+

486.27695

210.8

[M+K]+

507.20629

215.9

[M+H-H2O]+

451.24039

201.3

[M+HCOO]-

513.24133

213.1

[M+CH3COO]-

527.25698

244.2

[M+Na-2H]-

489.21780

241.8

[M]+

468.24258

216.7

[M]-

468.24368

216.7

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

5-deoxykanamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe