PubChemLite - O-2-amino-2,3,4-trideoxy-alpha-d-glycero-hex-4-enopyranosyl(1-4)garamine (C19H36N4O8)

Structural Information

Molecular Formula

SMILES

CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CO)N)N)N)O

InChI

InChI=1S/C19H36N4O8/c1-19(27)7-28-18(13(26)16(19)23-2)31-15-11(22)5-10(21)14(12(15)25)30-17-9(20)4-3-8(6-24)29-17/h3,9-18,23-27H,4-7,20-22H2,1-2H3

InChIKey

IZDCJSIPHXBXBL-UHFFFAOYSA-N

Compound name

2-[4,6-diamino-3-[[3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-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]+	449.26061	209.8
[M+Na]+	471.24255	210.6
[M-H]-	447.24605	213.1
[M+NH4]+	466.28715	213.7
[M+K]+	487.21649	211.3
[M+H-H2O]+	431.25059	201.5
[M+HCOO]-	493.25153	217.4
[M+CH3COO]-	507.26718	240.1
[M+Na-2H]-	469.22800	205.3
[M]+	448.25278	201.8
[M]-	448.25388	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.26061

209.8

[M+Na]+

471.24255

210.6

[M-H]-

447.24605

213.1

[M+NH4]+

466.28715

213.7

[M+K]+

487.21649

211.3

[M+H-H2O]+

431.25059

201.5

[M+HCOO]-

493.25153

217.4

[M+CH3COO]-

507.26718

240.1

[M+Na-2H]-

469.22800

205.3

[M]+

448.25278

201.8

[M]-

448.25388

201.8

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

O-2-amino-2,3,4-trideoxy-alpha-d-glycero-hex-4-enopyranosyl(1-4)garamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe