1-n-amidino-1-n-demethyl-2-hydroxydestomycin a (C20H37N5O14)

Structural Information

Molecular Formula

SMILES

C(C1C(C2C(C(O1)OC3C(C(C(C(C3O)N=C(N)N)O)N)O)OC4(O2)C(C(C(C(O4)C(CO)N)O)O)O)O)O

InChI

InChI=1S/C20H37N5O14/c21-3(1-26)13-11(32)12(33)17(34)20(37-13)38-15-7(28)4(2-27)35-18(16(15)39-20)36-14-9(30)5(22)8(29)6(10(14)31)25-19(23)24/h3-18,26-34H,1-2,21-22H2,(H4,23,24,25)

InChIKey

RUQQTRLNULIRCH-UHFFFAOYSA-N

Compound name

2-[3-amino-5-[6'-(1-amino-2-hydroxyethyl)-3',4',5',7-tetrahydroxy-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4-yl]oxy-2,4,6-trihydroxycyclohexyl]guanidine

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]+	572.240976	230.9
[M+Na]+	594.222918	227.8
[M-H]-	570.226424	224.5
[M+NH4]+	589.267523	230.8
[M+K]+	610.196858	240.5
[M+H-H2O]+	554.230960	225.8
[M+HCOO]-	616.231901	232.4
[M+CH3COO]-	630.247551	236.4
[M+Na-2H]-	592.208366	261.7
[M]+	571.23315142	237.5
[M]-	571.23424858	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.240976

230.9

[M+Na]+

594.222918

227.8

[M-H]-

570.226424

224.5

[M+NH4]+

589.267523

230.8

[M+K]+

610.196858

240.5

[M+H-H2O]+

554.230960

225.8

[M+HCOO]-

616.231901

232.4

[M+CH3COO]-

630.247551

236.4

[M+Na-2H]-

592.208366

261.7

[M]+

571.23315142

237.5

[M]-

571.23424858

237.5

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

1-n-amidino-1-n-demethyl-2-hydroxydestomycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe