Netilmicin (C21H41N5O7)

Structural Information

Molecular Formula

SMILES

CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N

InChI

InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1

InChIKey

CIDUJQMULVCIBT-MQDUPKMGSA-N

Compound name

(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

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]+	476.307876	218.1
[M+Na]+	498.289818	217.9
[M-H]-	474.293324	222.3
[M+NH4]+	493.334423	221.3
[M+K]+	514.263758	218.5
[M+H-H2O]+	458.297860	209.2
[M+HCOO]-	520.298801	227.3
[M+CH3COO]-	534.314451	250.7
[M+Na-2H]-	496.275266	250.9
[M]+	475.30005142	210.3
[M]-	475.30114858	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.307876

218.1

[M+Na]+

498.289818

217.9

[M-H]-

474.293324

222.3

[M+NH4]+

493.334423

221.3

[M+K]+

514.263758

218.5

[M+H-H2O]+

458.297860

209.2

[M+HCOO]-

520.298801

227.3

[M+CH3COO]-

534.314451

250.7

[M+Na-2H]-

496.275266

250.9

[M]+

475.30005142

210.3

[M]-

475.30114858

210.3

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

Netilmicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe