Kanamycin-6''-uronic acid (C18H34N4O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H34N4O12/c19-2-5-7(23)10(26)11(27)18(31-5)33-14-4(21)1-3(20)13(12(14)28)32-17-9(25)6(22)8(24)15(34-17)16(29)30/h3-15,17-18,23-28H,1-2,19-22H2,(H,29,30)

InChIKey

AUWKUJREYIBUBW-UHFFFAOYSA-N

Compound name

4-amino-6-[4,6-diamino-3-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxane-2-carboxylic acid

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]+	499.224596	213.9
[M+Na]+	521.206538	213.2
[M-H]-	497.210044	206.2
[M+NH4]+	516.251143	213.5
[M+K]+	537.180478	217.8
[M+H-H2O]+	481.214580	204.2
[M+HCOO]-	543.215521	215.7
[M+CH3COO]-	557.231171	220.2
[M+Na-2H]-	519.191986	245.2
[M]+	498.21677142	219.7
[M]-	498.21786858	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.224596

213.9

[M+Na]+

521.206538

213.2

[M-H]-

497.210044

206.2

[M+NH4]+

516.251143

213.5

[M+K]+

537.180478

217.8

[M+H-H2O]+

481.214580

204.2

[M+HCOO]-

543.215521

215.7

[M+CH3COO]-

557.231171

220.2

[M+Na-2H]-

519.191986

245.2

[M]+

498.21677142

219.7

[M]-

498.21786858

219.7

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

Kanamycin-6''-uronic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe