PubChemLite - Antibiotic a 396i (C19H35N3O13)

Structural Information

Molecular Formula

SMILES

C1C(C(C(C(C1N)O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N

InChI

InChI=1S/C19H35N3O13/c20-4-1-5(21)9(26)14(8(4)25)32-18-16-15(10(27)7(3-24)31-18)34-19(35-16)17(30)12(29)11(28)13(33-19)6(22)2-23/h4-18,23-30H,1-3,20-22H2

InChIKey

KVSOEYKMPUZSCL-UHFFFAOYSA-N

Compound name

6'-(1-amino-2-hydroxyethyl)-4-(3,5-diamino-2,6-dihydroxycyclohexyl)oxy-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol

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]+	514.22428	216.8
[M+Na]+	536.20622	216.2
[M+NH4]+	531.25082	216.3
[M+K]+	552.18016	220.4
[M-H]-	512.20972	208.7
[M+Na-2H]-	534.19167	230.5
[M]+	513.21645	214.2
[M]-	513.21755	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.22428

216.8

[M+Na]+

536.20622

216.2

[M+NH4]+

531.25082

216.3

[M+K]+

552.18016

220.4

[M-H]-

512.20972

208.7

[M+Na-2H]-

534.19167

230.5

[M]+

513.21645

214.2

[M]-

513.21755

214.2

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

Antibiotic a 396i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe